(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

C23H22N2O — CID 10831172

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-carbaldehyde
SMILESCn1c2c(c3ccccc31)C[C@H]1C(C=O)=CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C23H22N2O/c1-24-20-10-6-5-9-18(20)19-13-22-17(15-26)11-12-21(23(19)24)25(22)14-16-7-3-2-4-8-16/h2-11,15,21-22H,12-14H2,1H3/t21-,22-/m0/s1
InChIKeyZTXDITSJTIKPIW-VXKWHMMOSA-N
MW342.44 g/mol
LogP4.18
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-carbaldehyde

(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 (PubChem CID 10831172) has the molecular formula C23H22N2O and a molecular weight of 342.44 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-carbaldehyde.

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-carbaldehyde
PubChem CID10831172
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
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-carbaldehyde
SMILESCn1c2c(c3ccccc31)C[C@H]1C(C=O)=CC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C23H22N2O/c1-24-20-10-6-5-9-18(20)19-13-22-17(15-26)11-12-21(23(19)24)25(22)14-16-7-3-2-4-8-16/h2-11,15,21-22H,12-14H2,1H3/t21-,22-/m0/s1
InChIKeyZTXDITSJTIKPIW-VXKWHMMOSA-N
XLogP4.18
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-carbaldehyde 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-carboxamide
CID 10737057
(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
(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
(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
(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
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)-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
(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
4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile
CID 10501841
CID 11544800
CID 11544800
[(Z)-2-[(1S,12S,13S,14R)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-1-enoxy]-tert-butyl-dimethylsilane
CID 11813834
3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 117110603

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-carbaldehyde?
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-carbaldehyde (CID 10831172) 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-carbaldehyde.
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-carbaldehyde?
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-carbaldehyde is Cn1c2c(c3ccccc31)C[C@H]1C(C=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-carbaldehyde?
The InChIKey is ZTXDITSJTIKPIW-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H22N2O/c1-24-20-10-6-5-9-18(20)19-13-22-17(15-26)11-12-21(23(19)24)25(22)14-16-7-3-2-4-8-16/h2-11,15,21-22H,12-14H2,1H3/t21-,22-/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-carbaldehyde?
(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 has a molecular weight of 342.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 10831172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).