(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide

C23H23N3O — CID 10737057

IUPAC(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
SMILESCn1c2c(c3ccccc31)C[C@H]1C(C(N)=O)=CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C23H23N3O/c1-25-19-10-6-5-9-16(19)18-13-21-17(23(24)27)11-12-20(22(18)25)26(21)14-15-7-3-2-4-8-15/h2-11,20-21H,12-14H2,1H3,(H2,24,27)/t20-,21-/m0/s1
InChIKeyPDOUOAGCNQKPSF-SFTDATJTSA-N
MW357.46 g/mol
LogP3.46
Rot. Bonds3

About (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide

(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide (PubChem CID 10737057) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide.

Molecular Properties

Compound Name(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
PubChem CID10737057
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
SMILESCn1c2c(c3ccccc31)C[C@H]1C(C(N)=O)=CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C23H23N3O/c1-25-19-10-6-5-9-16(19)18-13-21-17(23(24)27)11-12-20(22(18)25)26(21)14-15-7-3-2-4-8-15/h2-11,20-21H,12-14H2,1H3,(H2,24,27)/t20-,21-/m0/s1
InChIKeyPDOUOAGCNQKPSF-SFTDATJTSA-N
XLogP3.46
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide with MolForge

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Related Compounds

(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carbaldehyde
CID 10831172
(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol
CID 10407701
(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one
CID 3004116
(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
CID 3004164
CID 11544800
CID 11544800
(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol
CID 10413814
tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
CID 100942164
(1S,12S,13R,17S,18R)-20-benzyl-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 11796190
3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 117110603
(1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde
CID 10813019
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446558
(1,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 142650325

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide?
The IUPAC name of (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide (CID 10737057) is (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide.
What is the SMILES notation for (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide?
The canonical SMILES for (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide is Cn1c2c(c3ccccc31)C[C@H]1C(C(N)=O)=CC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide?
The InChIKey is PDOUOAGCNQKPSF-SFTDATJTSA-N. The full InChI is InChI=1S/C23H23N3O/c1-25-19-10-6-5-9-16(19)18-13-21-17(23(24)27)11-12-20(22(18)25)26(21)14-15-7-3-2-4-8-15/h2-11,20-21H,12-14H2,1H3,(H2,24,27)/t20-,21-/m0/s1.
What are the key properties of (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide?
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide is sourced from PubChem (CID 10737057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).