(2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C30H39N5O2 — CID 5276930

IUPAC(2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(n3cnc4cccnc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H39N5O2/c36-30(37)28(23-10-5-2-6-11-23)34-19-24(26(20-34)22-8-3-1-4-9-22)18-33-16-13-25(14-17-33)35-21-32-27-12-7-15-31-29(27)35/h1,3-4,7-9,12,15,21,23-26,28H,2,5-6,10-11,13-14,16-20H2,(H,36,37)/t24?,26-,28-/m1/s1
InChIKeyMYLXMKJPWQSBJE-NDRSDNDVSA-N
MW501.68 g/mol
LogP4.82
Rot. Bonds7

About (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 5276930) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID5276930
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name(2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(n3cnc4cccnc43)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H39N5O2/c36-30(37)28(23-10-5-2-6-11-23)34-19-24(26(20-34)22-8-3-1-4-9-22)18-33-16-13-25(14-17-33)35-21-32-27-12-7-15-31-29(27)35/h1,3-4,7-9,12,15,21,23-26,28H,2,5-6,10-11,13-14,16-20H2,(H,36,37)/t24?,26-,28-/m1/s1
InChIKeyMYLXMKJPWQSBJE-NDRSDNDVSA-N
XLogP4.82
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 5276930) is (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1CC(CN2CCC(n3cnc4cccnc43)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is MYLXMKJPWQSBJE-NDRSDNDVSA-N. The full InChI is InChI=1S/C30H39N5O2/c36-30(37)28(23-10-5-2-6-11-23)34-19-24(26(20-34)22-8-3-1-4-9-22)18-33-16-13-25(14-17-33)35-21-32-27-12-7-15-31-29(27)35/h1,3-4,7-9,12,15,21,23-26,28H,2,5-6,10-11,13-14,16-20H2,(H,36,37)/t24?,26-,28-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 501.68 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(4S)-3-[(4-imidazo[4,5-b]pyridin-3-ylpiperidin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 5276930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).