(1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C27H30N6O3 — CID 163286309

IUPAC(1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5C[C@@H]6C[C@H]5CN6C)cc4)cc3c21
InChIInChI=1S/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/t20-,21-/m0/s1
InChIKeyPANDOWPAZCJFFR-SFTDATJTSA-N
MW486.58 g/mol
LogP3.12
Rot. Bonds5

About (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163286309) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163286309
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name(1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5C[C@@H]6C[C@H]5CN6C)cc4)cc3c21
InChIInChI=1S/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/t20-,21-/m0/s1
InChIKeyPANDOWPAZCJFFR-SFTDATJTSA-N
XLogP3.12
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 163286309) is (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5C[C@@H]6C[C@H]5CN6C)cc4)cc3c21.
What is the InChIKey of (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PANDOWPAZCJFFR-SFTDATJTSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-30-15-21-13-20(30)16-33(21)26(34)29-19-7-4-17(5-8-19)18-6-9-23-22(12-18)25-24(14-28-23)31(2)27(35)32(25)10-11-36-3/h4-9,12,14,20-21H,10-11,13,15-16H2,1-3H3,(H,29,34)/t20-,21-/m0/s1.
What are the key properties of (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[4-[1-(2-methoxyethyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163286309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).