N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine

C104H117Br2N13O11 — CID 158732184

IUPACN-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine
SMILESCc1cc(Br)cc2cc(N)ncc12.Cc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC(O)CC3)ncc12.Cc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1
InChIInChI=1S/C26H29N3O3.C24H27N3O2.C19H22N2O4.C18H21BrN2O2.C10H9BrN2.C7H9N/c1-18-13-21(25(30)28-16-19-5-3-2-4-6-19)14-20-15-24(27-17-23(18)20)29-22-7-9-26(10-8-22)31-11-12-32-26;1-16-11-19(24(29)26-14-17-5-3-2-4-6-17)12-18-13-23(25-15-22(16)18)27-20-7-9-21(28)10-8-20;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/h2-6,13-15,17,22H,7-12,16H2,1H3,(H,27,29)(H,28,30);2-6,11-13,15,20-21,28H,7-10,14H2,1H3,(H,25,27)(H,26,29);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
InChIKeyILFQQTWPCVBUGQ-UHFFFAOYSA-N
MW1884.97 g/mol
LogP20.53
Rot. Bonds16

About N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine

N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine (PubChem CID 158732184) has the molecular formula C104H117Br2N13O11 and a molecular weight of 1884.97 g/mol. Its IUPAC name is N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine
PubChem CID158732184
Molecular FormulaC104H117Br2N13O11
Molecular Weight1884.97 g/mol
Exact Mass1881.74
IUPAC NameN-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine
SMILESCc1cc(Br)cc2cc(N)ncc12.Cc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC(O)CC3)ncc12.Cc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1
InChIInChI=1S/C26H29N3O3.C24H27N3O2.C19H22N2O4.C18H21BrN2O2.C10H9BrN2.C7H9N/c1-18-13-21(25(30)28-16-19-5-3-2-4-6-19)14-20-15-24(27-17-23(18)20)29-22-7-9-26(10-8-22)31-11-12-32-26;1-16-11-19(24(29)26-14-17-5-3-2-4-6-17)12-18-13-23(25-15-22(16)18)27-20-7-9-21(28)10-8-20;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/h2-6,13-15,17,22H,7-12,16H2,1H3,(H,27,29)(H,28,30);2-6,11-13,15,20-21,28H,7-10,14H2,1H3,(H,25,27)(H,26,29);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
InChIKeyILFQQTWPCVBUGQ-UHFFFAOYSA-N
XLogP20.53
TPSA335.72 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001884.97
LogP ≤ 520.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine?
The IUPAC name of N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine (CID 158732184) is N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine.
What is the SMILES notation for N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine?
The canonical SMILES for N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine is Cc1cc(Br)cc2cc(N)ncc12.Cc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC(O)CC3)ncc12.Cc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine?
The InChIKey is ILFQQTWPCVBUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.C24H27N3O2.C19H22N2O4.C18H21BrN2O2.C10H9BrN2.C7H9N/c1-18-13-21(25(30)28-16-19-5-3-2-4-6-19)14-20-15-24(27-17-23(18)20)29-22-7-9-26(10-8-22)31-11-12-32-26;1-16-11-19(24(29)26-14-17-5-3-2-4-6-17)12-18-13-23(25-15-22(16)18)27-20-7-9-21(28)10-8-20;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/h2-6,13-15,17,22H,7-12,16H2,1H3,(H,27,29)(H,28,30);2-6,11-13,15,20-21,28H,7-10,14H2,1H3,(H,25,27)(H,26,29);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 N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine?
N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine has a molecular weight of 1884.97 g/mol, XLogP of 20.53, 16 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;N-benzyl-3-[(4-hydroxycyclohexyl)amino]-8-methylisoquinoline-6-carboxamide;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;phenylmethanamine is sourced from PubChem (CID 158732184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).