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

C52H60N6O7 — CID 160978173

IUPACN-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine
SMILESCc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1
InChIInChI=1S/C26H29N3O3.C19H22N2O4.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;1-12-8-14(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;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);8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);1-5H,6,8H2
InChIKeySZDPLJIBVZWUFI-UHFFFAOYSA-N
MW881.09 g/mol
LogP9.06
Rot. Bonds9

About N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;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;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine (PubChem CID 160978173) has the molecular formula C52H60N6O7 and a molecular weight of 881.09 g/mol. Its IUPAC name is N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;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;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine
PubChem CID160978173
Molecular FormulaC52H60N6O7
Molecular Weight881.09 g/mol
Exact Mass880.45
IUPAC NameN-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine
SMILESCc1cc(C(=O)NCc2ccccc2)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.NCc1ccccc1
InChIInChI=1S/C26H29N3O3.C19H22N2O4.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;1-12-8-14(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;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);8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);1-5H,6,8H2
InChIKeySZDPLJIBVZWUFI-UHFFFAOYSA-N
XLogP9.06
TPSA179.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 59.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;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;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;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine (CID 160978173) is N-benzyl-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxamide;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;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;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine is 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;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine?
The InChIKey is SZDPLJIBVZWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.C19H22N2O4.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;1-12-8-14(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;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);8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);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;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;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine has a molecular weight of 881.09 g/mol, XLogP of 9.06, 9 rotatable bonds, 5 hydrogen bond donors, and 11 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;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 160978173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).