1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide

C24H29N5O3 — CID 171911014

IUPAC1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide
SMILESO=C(N[C@]1(c2ccccc2)CCN(CCn2cc[nH]c2=O)C[C@H]1O)c1cccn1C1CC1
InChIInChI=1S/C24H29N5O3/c30-21-17-27(15-16-28-14-11-25-23(28)32)13-10-24(21,18-5-2-1-3-6-18)26-22(31)20-7-4-12-29(20)19-8-9-19/h1-7,11-12,14,19,21,30H,8-10,13,15-17H2,(H,25,32)(H,26,31)/t21-,24+/m1/s1
InChIKeyBANJUASMCIUVRC-QPPBQGQZSA-N
MW435.53 g/mol
LogP1.70
Rot. Bonds7

About 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide

1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide (PubChem CID 171911014) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide
PubChem CID171911014
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide
SMILESO=C(N[C@]1(c2ccccc2)CCN(CCn2cc[nH]c2=O)C[C@H]1O)c1cccn1C1CC1
InChIInChI=1S/C24H29N5O3/c30-21-17-27(15-16-28-14-11-25-23(28)32)13-10-24(21,18-5-2-1-3-6-18)26-22(31)20-7-4-12-29(20)19-8-9-19/h1-7,11-12,14,19,21,30H,8-10,13,15-17H2,(H,25,32)(H,26,31)/t21-,24+/m1/s1
InChIKeyBANJUASMCIUVRC-QPPBQGQZSA-N
XLogP1.70
TPSA95.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide (CID 171911014) is 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide is O=C(N[C@]1(c2ccccc2)CCN(CCn2cc[nH]c2=O)C[C@H]1O)c1cccn1C1CC1.
What is the InChIKey of 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide?
The InChIKey is BANJUASMCIUVRC-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H29N5O3/c30-21-17-27(15-16-28-14-11-25-23(28)32)13-10-24(21,18-5-2-1-3-6-18)26-22(31)20-7-4-12-29(20)19-8-9-19/h1-7,11-12,14,19,21,30H,8-10,13,15-17H2,(H,25,32)(H,26,31)/t21-,24+/m1/s1.
What are the key properties of 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide?
1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 171911014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).