(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C25H27N5O — CID 118124588

IUPAC(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(CN)cc2)[C@H]2CCCN3C2)c1
InChIInChI=1S/C25H27N5O/c1-17-4-2-5-19(14-17)22-11-12-23-24(28-22)30(21-6-3-13-29(23)16-21)25(31)27-20-9-7-18(15-26)8-10-20/h2,4-5,7-12,14,21H,3,6,13,15-16,26H2,1H3,(H,27,31)/t21-/m0/s1
InChIKeyKSEPBQQCMXLHEV-NRFANRHFSA-N
MW413.53 g/mol
LogP4.54
Rot. Bonds3

About (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124588) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118124588
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(CN)cc2)[C@H]2CCCN3C2)c1
InChIInChI=1S/C25H27N5O/c1-17-4-2-5-19(14-17)22-11-12-23-24(28-22)30(21-6-3-13-29(23)16-21)25(31)27-20-9-7-18(15-26)8-10-20/h2,4-5,7-12,14,21H,3,6,13,15-16,26H2,1H3,(H,27,31)/t21-/m0/s1
InChIKeyKSEPBQQCMXLHEV-NRFANRHFSA-N
XLogP4.54
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124603
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968983
(9R)-5-[3-(dimethylamino)phenyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969154
N-(2-methylindazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 140675914
(9R)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969152
(9S)-5-[3-(dimethylamino)phenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969228
(9S)-5-[3-(dimethylamino)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293382
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(9S)-N-[3-[5-(aminomethyl)-1,2-dihydrotriazol-3-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163864957
(9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130437321
(9S)-N-[4-(1,2,4-triazol-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969378

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118124588) is (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(CN)cc2)[C@H]2CCCN3C2)c1.
What is the InChIKey of (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KSEPBQQCMXLHEV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-4-2-5-19(14-17)22-11-12-23-24(28-22)30(21-6-3-13-29(23)16-21)25(31)27-20-9-7-18(15-26)8-10-20/h2,4-5,7-12,14,21H,3,6,13,15-16,26H2,1H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118124588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).