3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide

C24H26N4O2 — CID 122496307

IUPAC3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide
SMILESCc1nc2c(n1-c1cccc(CCC(N)=O)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H26N4O2/c1-14-19-8-9-20-23(24(19,3)12-17(13-25)22(14)30)27-15(2)28(20)18-6-4-5-16(11-18)7-10-21(26)29/h4-6,11-12,14,19H,7-10H2,1-3H3,(H2,26,29)/t14-,19-,24-/m0/s1
InChIKeySENUQZGRMMHLEU-ULNAFTNLSA-N
MW402.50 g/mol
LogP3.09
Rot. Bonds4

About 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide

3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide (PubChem CID 122496307) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide
PubChem CID122496307
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide
SMILESCc1nc2c(n1-c1cccc(CCC(N)=O)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C24H26N4O2/c1-14-19-8-9-20-23(24(19,3)12-17(13-25)22(14)30)27-15(2)28(20)18-6-4-5-16(11-18)7-10-21(26)29/h4-6,11-12,14,19H,7-10H2,1-3H3,(H2,26,29)/t14-,19-,24-/m0/s1
InChIKeySENUQZGRMMHLEU-ULNAFTNLSA-N
XLogP3.09
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide?
The IUPAC name of 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide (CID 122496307) is 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide.
What is the SMILES notation for 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide?
The canonical SMILES for 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide is Cc1nc2c(n1-c1cccc(CCC(N)=O)c1)CC[C@H]1[C@H](C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide?
The InChIKey is SENUQZGRMMHLEU-ULNAFTNLSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-14-19-8-9-20-23(24(19,3)12-17(13-25)22(14)30)27-15(2)28(20)18-6-4-5-16(11-18)7-10-21(26)29/h4-6,11-12,14,19H,7-10H2,1-3H3,(H2,26,29)/t14-,19-,24-/m0/s1.
What are the key properties of 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide?
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanamide is sourced from PubChem (CID 122496307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).