(3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C27H29N5O — CID 129453625

IUPAC(3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCCCn1c(CN2CCNC(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)nc2ccccc21
InChIInChI=1S/C27H29N5O/c1-2-15-32-24-8-4-3-7-23(24)30-26(32)19-31-16-14-29-27(33)25(31)17-20-9-11-21(12-10-20)22-6-5-13-28-18-22/h3-13,18,25H,2,14-17,19H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyBFAYZZVRYBGICN-VWLOTQADSA-N
MW439.56 g/mol
LogP4.05
Rot. Bonds7

About (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 129453625) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID129453625
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name(3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCCCn1c(CN2CCNC(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)nc2ccccc21
InChIInChI=1S/C27H29N5O/c1-2-15-32-24-8-4-3-7-23(24)30-26(32)19-31-16-14-29-27(33)25(31)17-20-9-11-21(12-10-20)22-6-5-13-28-18-22/h3-13,18,25H,2,14-17,19H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyBFAYZZVRYBGICN-VWLOTQADSA-N
XLogP4.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 129453625) is (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is CCCn1c(CN2CCNC(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)nc2ccccc21.
What is the InChIKey of (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is BFAYZZVRYBGICN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N5O/c1-2-15-32-24-8-4-3-7-23(24)30-26(32)19-31-16-14-29-27(33)25(31)17-20-9-11-21(12-10-20)22-6-5-13-28-18-22/h3-13,18,25H,2,14-17,19H2,1H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 439.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 129453625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).