(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C24H27N3O2 — CID 122496322

IUPAC(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H27N3O2/c1-15-20-9-10-21-23(24(20,3)13-18(14-25)22(15)29)26-16(2)27(21)19-8-4-6-17(12-19)7-5-11-28/h4,6,8,12-13,15,20,28H,5,7,9-11H2,1-3H3/t15-,20-,24-/m0/s1
InChIKeyUOSLTZRIDGXCRG-CCQPRUGESA-N
MW389.50 g/mol
LogP3.59
Rot. Bonds4

About (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496322) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496322
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H27N3O2/c1-15-20-9-10-21-23(24(20,3)13-18(14-25)22(15)29)26-16(2)27(21)19-8-4-6-17(12-19)7-5-11-28/h4,6,8,12-13,15,20,28H,5,7,9-11H2,1-3H3/t15-,20-,24-/m0/s1
InChIKeyUOSLTZRIDGXCRG-CCQPRUGESA-N
XLogP3.59
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496322) is (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is Cc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is UOSLTZRIDGXCRG-CCQPRUGESA-N. The full InChI is InChI=1S/C24H27N3O2/c1-15-20-9-10-21-23(24(20,3)13-18(14-25)22(15)29)26-16(2)27(21)19-8-4-6-17(12-19)7-5-11-28/h4,6,8,12-13,15,20,28H,5,7,9-11H2,1-3H3/t15-,20-,24-/m0/s1.
What are the key properties of (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).