(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile

C18H19N3 — CID 132522334

IUPAC(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@H]13
InChIInChI=1S/C18H19N3/c19-9-12-7-11-8-15-17-14(5-6-21(10-11)18(12)15)13-3-1-2-4-16(13)20-17/h1-4,11-12,15,18,20H,5-8,10H2/t11-,12+,15+,18+/m1/s1
InChIKeyKBMKKSLSBXELQZ-XHUUTOEUSA-N
MW277.37 g/mol
LogP3.04
Rot. Bonds

About (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile

(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile (PubChem CID 132522334) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile.

Molecular Properties

Compound Name(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile
PubChem CID132522334
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@H]13
InChIInChI=1S/C18H19N3/c19-9-12-7-11-8-15-17-14(5-6-21(10-11)18(12)15)13-3-1-2-4-16(13)20-17/h1-4,11-12,15,18,20H,5-8,10H2/t11-,12+,15+,18+/m1/s1
InChIKeyKBMKKSLSBXELQZ-XHUUTOEUSA-N
XLogP3.04
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl)ethanol
CID 73009182
(1R,15S,17R,18R)-17-ethyl-17-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
CID 139467483
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-ol
CID 73152734
(15S)-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene
CID 146507207
(1R,15S,17S)-7-chloro-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 169319952
2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
CID 11044585
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-ol
CID 162901586
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-amine
CID 172506215
(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 69029446
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 10381147
1-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)ethanol
CID 68817015

Frequently Asked Questions

What is the IUPAC name of (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile?
The IUPAC name of (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile (CID 132522334) is (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile.
What is the SMILES notation for (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile?
The canonical SMILES for (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN(C2)[C@@H]13.
What is the InChIKey of (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile?
The InChIKey is KBMKKSLSBXELQZ-XHUUTOEUSA-N. The full InChI is InChI=1S/C18H19N3/c19-9-12-7-11-8-15-17-14(5-6-21(10-11)18(12)15)13-3-1-2-4-16(13)20-17/h1-4,11-12,15,18,20H,5-8,10H2/t11-,12+,15+,18+/m1/s1.
What are the key properties of (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile?
(1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-17-carbonitrile is sourced from PubChem (CID 132522334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).