3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one

C27H31N5O2 — CID 67077960

IUPAC3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
SMILESCOC1CCC(Cn2c(=O)n(C3=CCCCC3)c3ncc(-c4cnc5[nH]ccc5c4)cc32)CC1
InChIInChI=1S/C27H31N5O2/c1-34-23-9-7-18(8-10-23)17-31-24-14-21(20-13-19-11-12-28-25(19)29-15-20)16-30-26(24)32(27(31)33)22-5-3-2-4-6-22/h5,11-16,18,23H,2-4,6-10,17H2,1H3,(H,28,29)
InChIKeyKTIDZKQLQSPRKN-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.36
Rot. Bonds5

About 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one

3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one (PubChem CID 67077960) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
PubChem CID67077960
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
SMILESCOC1CCC(Cn2c(=O)n(C3=CCCCC3)c3ncc(-c4cnc5[nH]ccc5c4)cc32)CC1
InChIInChI=1S/C27H31N5O2/c1-34-23-9-7-18(8-10-23)17-31-24-14-21(20-13-19-11-12-28-25(19)29-15-20)16-30-26(24)32(27(31)33)22-5-3-2-4-6-22/h5,11-16,18,23H,2-4,6-10,17H2,1H3,(H,28,29)
InChIKeyKTIDZKQLQSPRKN-UHFFFAOYSA-N
XLogP5.36
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one (CID 67077960) is 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one is COC1CCC(Cn2c(=O)n(C3=CCCCC3)c3ncc(-c4cnc5[nH]ccc5c4)cc32)CC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is KTIDZKQLQSPRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-23-9-7-18(8-10-23)17-31-24-14-21(20-13-19-11-12-28-25(19)29-15-20)16-30-26(24)32(27(31)33)22-5-3-2-4-6-22/h5,11-16,18,23H,2-4,6-10,17H2,1H3,(H,28,29).
What are the key properties of 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one?
3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 457.58 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-1-[(4-methoxycyclohexyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 67077960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).