3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C29H38ClN7O4 — CID 90684102

IUPAC3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOC[C@@H]1CC[C@@H](COC)N1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H38ClN7O4/c1-17-4-6-18(7-5-17)14-36-26-23(33-28(36)37-21(15-39-2)8-9-22(37)16-40-3)11-24(27-34-29(38)41-35-27)32-25(26)19-10-20(30)13-31-12-19/h10-13,17-18,21-22,27,35H,4-9,14-16H2,1-3H3,(H,34,38)/t17?,18?,21-,22-,27?/m0/s1
InChIKeyGKVZRYXQIHBCRY-WUPJFRHJSA-N
MW584.12 g/mol
LogP4.85
Rot. Bonds9

About 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684102) has the molecular formula C29H38ClN7O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684102
Molecular FormulaC29H38ClN7O4
Molecular Weight584.12 g/mol
Exact Mass583.27
IUPAC Name3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCOC[C@@H]1CC[C@@H](COC)N1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H38ClN7O4/c1-17-4-6-18(7-5-17)14-36-26-23(33-28(36)37-21(15-39-2)8-9-22(37)16-40-3)11-24(27-34-29(38)41-35-27)32-25(26)19-10-20(30)13-31-12-19/h10-13,17-18,21-22,27,35H,4-9,14-16H2,1-3H3,(H,34,38)/t17?,18?,21-,22-,27?/m0/s1
InChIKeyGKVZRYXQIHBCRY-WUPJFRHJSA-N
XLogP4.85
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.12
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684102) is 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is COC[C@@H]1CC[C@@H](COC)N1c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is GKVZRYXQIHBCRY-WUPJFRHJSA-N. The full InChI is InChI=1S/C29H38ClN7O4/c1-17-4-6-18(7-5-17)14-36-26-23(33-28(36)37-21(15-39-2)8-9-22(37)16-40-3)11-24(27-34-29(38)41-35-27)32-25(26)19-10-20(30)13-31-12-19/h10-13,17-18,21-22,27,35H,4-9,14-16H2,1-3H3,(H,34,38)/t17?,18?,21-,22-,27?/m0/s1.
What are the key properties of 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 584.12 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).