(1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile

C20H23N3 — CID 10957714

IUPAC(1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile
SMILESN#C[C@@]12CCCC[C@H]1CC[C@@H]1c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C20H23N3/c21-13-20-11-4-3-5-14(20)8-9-18-19-16(10-12-23(18)20)15-6-1-2-7-17(15)22-19/h1-2,6-7,14,18,22H,3-5,8-12H2/t14-,18+,20-/m0/s1
InChIKeyWCLJRDVQKOETQI-QMIHWGKISA-N
MW305.42 g/mol
LogP4.31
Rot. Bonds

About (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile

(1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile (PubChem CID 10957714) has the molecular formula C20H23N3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile.

Molecular Properties

Compound Name(1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile
PubChem CID10957714
Molecular FormulaC20H23N3
Molecular Weight305.42 g/mol
Exact Mass305.19
IUPAC Name(1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile
SMILESN#C[C@@]12CCCC[C@H]1CC[C@@H]1c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C20H23N3/c21-13-20-11-4-3-5-14(20)8-9-18-19-16(10-12-23(18)20)15-6-1-2-7-17(15)22-19/h1-2,6-7,14,18,22H,3-5,8-12H2/t14-,18+,20-/m0/s1
InChIKeyWCLJRDVQKOETQI-QMIHWGKISA-N
XLogP4.31
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 1403540
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CID 11724637
1-(1-methylcyclobutyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 173177273
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10286084
2,3,4,9-tetrahydro-1H-carbazole-1-thiol
CID 138599371
(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
CID 139095869

Frequently Asked Questions

What is the IUPAC name of (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile?
The IUPAC name of (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile (CID 10957714) is (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile.
What is the SMILES notation for (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile?
The canonical SMILES for (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile is N#C[C@@]12CCCC[C@H]1CC[C@@H]1c3[nH]c4ccccc4c3CCN12.
What is the InChIKey of (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile?
The InChIKey is WCLJRDVQKOETQI-QMIHWGKISA-N. The full InChI is InChI=1S/C20H23N3/c21-13-20-11-4-3-5-14(20)8-9-18-19-16(10-12-23(18)20)15-6-1-2-7-17(15)22-19/h1-2,6-7,14,18,22H,3-5,8-12H2/t14-,18+,20-/m0/s1.
What are the key properties of (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile?
(1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile has a molecular weight of 305.42 g/mol, XLogP of 4.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-14-carbonitrile is sourced from PubChem (CID 10957714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).