3-[2-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C29H32ClN7O2 — CID 90684135

IUPAC3-[2-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N(C)Cc3ccccc3)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H32ClN7O2/c1-18-8-10-20(11-9-18)17-37-26-23(33-28(37)36(2)16-19-6-4-3-5-7-19)13-24(27-34-29(38)39-35-27)32-25(26)21-12-22(30)15-31-14-21/h3-7,12-15,18,20,27,35H,8-11,16-17H2,1-2H3,(H,34,38)
InChIKeyUWXDEKDHGAUWHX-UHFFFAOYSA-N
MW546.08 g/mol
LogP5.85
Rot. Bonds7

About 3-[2-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[2-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684135) has the molecular formula C29H32ClN7O2 and a molecular weight of 546.08 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684135
Molecular FormulaC29H32ClN7O2
Molecular Weight546.08 g/mol
Exact Mass545.23
IUPAC Name3-[2-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N(C)Cc3ccccc3)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H32ClN7O2/c1-18-8-10-20(11-9-18)17-37-26-23(33-28(37)36(2)16-19-6-4-3-5-7-19)13-24(27-34-29(38)39-35-27)32-25(26)21-12-22(30)15-31-14-21/h3-7,12-15,18,20,27,35H,8-11,16-17H2,1-2H3,(H,34,38)
InChIKeyUWXDEKDHGAUWHX-UHFFFAOYSA-N
XLogP5.85
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.08
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684135) is 3-[2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N(C)Cc3ccccc3)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[2-[benzyl(methyl)amino]-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 UWXDEKDHGAUWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O2/c1-18-8-10-20(11-9-18)17-37-26-23(33-28(37)36(2)16-19-6-4-3-5-7-19)13-24(27-34-29(38)39-35-27)32-25(26)21-12-22(30)15-31-14-21/h3-7,12-15,18,20,27,35H,8-11,16-17H2,1-2H3,(H,34,38).
What are the key properties of 3-[2-[benzyl(methyl)amino]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[2-[benzyl(methyl)amino]-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 546.08 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[benzyl(methyl)amino]-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 90684135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).