6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine

C106H119Br2N11O11 — CID 157348384

IUPAC6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine
SMILESCc1cc(Br)cc2cc(N)ncc12.Cc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)CCc2ccccc2)cc2cc(NC3CCC(O)CC3)ncc12.Cc1cc(C(=O)CCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1
InChIInChI=1S/C27H30N2O3.C25H28N2O2.C19H22N2O4.C18H21BrN2O2.C10H9BrN2.C7H9N/c1-19-15-22(25(30)8-7-20-5-3-2-4-6-20)16-21-17-26(28-18-24(19)21)29-23-9-11-27(12-10-23)31-13-14-32-27;1-17-13-20(24(29)12-7-18-5-3-2-4-6-18)14-19-15-25(26-16-23(17)19)27-21-8-10-22(28)11-9-21;1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19;1-12-8-14(19)9-13-10-17(20-11-16(12)13)21-15-2-4-18(5-3-15)22-6-7-23-18;1-6-2-8(11)3-7-4-10(12)13-5-9(6)7;8-6-7-4-2-1-3-5-7/h2-6,15-18,23H,7-14H2,1H3,(H,28,29);2-6,13-16,21-22,28H,7-12H2,1H3,(H,26,27);8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);8-11,15H,2-7H2,1H3,(H,20,21);2-5H,1H3,(H2,12,13);1-5H,6,8H2
InChIKeyBHFYGBJBJXITDT-UHFFFAOYSA-N
MW1882.99 g/mol
LogP22.31
Rot. Bonds18

About 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine

6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine (PubChem CID 157348384) has the molecular formula C106H119Br2N11O11 and a molecular weight of 1882.99 g/mol. Its IUPAC name is 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine.

Molecular Properties

Compound Name6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine
PubChem CID157348384
Molecular FormulaC106H119Br2N11O11
Molecular Weight1882.99 g/mol
Exact Mass1879.75
IUPAC Name6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine
SMILESCc1cc(Br)cc2cc(N)ncc12.Cc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)CCc2ccccc2)cc2cc(NC3CCC(O)CC3)ncc12.Cc1cc(C(=O)CCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1
InChIInChI=1S/C27H30N2O3.C25H28N2O2.C19H22N2O4.C18H21BrN2O2.C10H9BrN2.C7H9N/c1-19-15-22(25(30)8-7-20-5-3-2-4-6-20)16-21-17-26(28-18-24(19)21)29-23-9-11-27(12-10-23)31-13-14-32-27;1-17-13-20(24(29)12-7-18-5-3-2-4-6-18)14-19-15-25(26-16-23(17)19)27-21-8-10-22(28)11-9-21;1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19;1-12-8-14(19)9-13-10-17(20-11-16(12)13)21-15-2-4-18(5-3-15)22-6-7-23-18;1-6-2-8(11)3-7-4-10(12)13-5-9(6)7;8-6-7-4-2-1-3-5-7/h2-6,15-18,23H,7-14H2,1H3,(H,28,29);2-6,13-16,21-22,28H,7-12H2,1H3,(H,26,27);8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);8-11,15H,2-7H2,1H3,(H,20,21);2-5H,1H3,(H2,12,13);1-5H,6,8H2
InChIKeyBHFYGBJBJXITDT-UHFFFAOYSA-N
XLogP22.31
TPSA311.66 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001882.99
LogP ≤ 522.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine with MolForge

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Related Compounds

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CID 158732184
CID 158732184
CID 159476477
CID 159476477
CID 160040841
CID 160040841
CID 160978173
CID 160978173
CID 161042840
CID 161042840
CID 161134019
CID 161134019
CID 161684028
CID 161684028
CID 163844129
CID 163844129

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine?
The IUPAC name of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine (CID 157348384) is 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine.
What is the SMILES notation for 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine?
The canonical SMILES for 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine is Cc1cc(Br)cc2cc(N)ncc12.Cc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)CCc2ccccc2)cc2cc(NC3CCC(O)CC3)ncc12.Cc1cc(C(=O)CCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1.
What is the InChIKey of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine?
The InChIKey is BHFYGBJBJXITDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3.C25H28N2O2.C19H22N2O4.C18H21BrN2O2.C10H9BrN2.C7H9N/c1-19-15-22(25(30)8-7-20-5-3-2-4-6-20)16-21-17-26(28-18-24(19)21)29-23-9-11-27(12-10-23)31-13-14-32-27;1-17-13-20(24(29)12-7-18-5-3-2-4-6-18)14-19-15-25(26-16-23(17)19)27-21-8-10-22(28)11-9-21;1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19;1-12-8-14(19)9-13-10-17(20-11-16(12)13)21-15-2-4-18(5-3-15)22-6-7-23-18;1-6-2-8(11)3-7-4-10(12)13-5-9(6)7;8-6-7-4-2-1-3-5-7/h2-6,15-18,23H,7-14H2,1H3,(H,28,29);2-6,13-16,21-22,28H,7-12H2,1H3,(H,26,27);8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);8-11,15H,2-7H2,1H3,(H,20,21);2-5H,1H3,(H2,12,13);1-5H,6,8H2.
What are the key properties of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine?
6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine has a molecular weight of 1882.99 g/mol, XLogP of 22.31, 18 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;6-bromo-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;1-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;1-[3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinolin-6-yl]-3-phenylpropan-1-one;phenylmethanamine is sourced from PubChem (CID 157348384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).