1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea

C28H33N5O3 — CID 69083842

IUPAC1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea
SMILESCOCC1Nc2ccccc2C2C1CCN2C(=O)C1CCCCC1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C28H33N5O3/c1-36-17-25-21-14-15-33(26(21)20-6-2-4-8-23(20)31-25)27(34)22-7-3-5-9-24(22)32-28(35)30-19-12-10-18(16-29)11-13-19/h2,4,6,8,10-13,21-22,24-26,31H,3,5,7,9,14-15,17H2,1H3,(H2,30,32,35)
InChIKeyYFNMFENLUVWXNA-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.27
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea

1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea (PubChem CID 69083842) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea
PubChem CID69083842
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea
SMILESCOCC1Nc2ccccc2C2C1CCN2C(=O)C1CCCCC1NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C28H33N5O3/c1-36-17-25-21-14-15-33(26(21)20-6-2-4-8-23(20)31-25)27(34)22-7-3-5-9-24(22)32-28(35)30-19-12-10-18(16-29)11-13-19/h2,4,6,8,10-13,21-22,24-26,31H,3,5,7,9,14-15,17H2,1H3,(H2,30,32,35)
InChIKeyYFNMFENLUVWXNA-UHFFFAOYSA-N
XLogP4.27
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea (CID 69083842) is 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea is COCC1Nc2ccccc2C2C1CCN2C(=O)C1CCCCC1NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea?
The InChIKey is YFNMFENLUVWXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-36-17-25-21-14-15-33(26(21)20-6-2-4-8-23(20)31-25)27(34)22-7-3-5-9-24(22)32-28(35)30-19-12-10-18(16-29)11-13-19/h2,4,6,8,10-13,21-22,24-26,31H,3,5,7,9,14-15,17H2,1H3,(H2,30,32,35).
What are the key properties of 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea?
1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea has a molecular weight of 487.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea is sourced from PubChem (CID 69083842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).