4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide

C26H34N6O4 — CID 66746048

IUPAC4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCO)ccc1Nc1ncc2c(n1)N(C1CCCC1)C1CCCC1C(=O)N2C
InChIInChI=1S/C26H34N6O4/c1-31-21-15-28-26(29-19-11-10-16(14-22(19)36-2)24(34)27-12-13-33)30-23(21)32(17-6-3-4-7-17)20-9-5-8-18(20)25(31)35/h10-11,14-15,17-18,20,33H,3-9,12-13H2,1-2H3,(H,27,34)(H,28,29,30)
InChIKeyQIPVZWHYZOJQIX-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.85
Rot. Bonds7

About 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide

4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide (PubChem CID 66746048) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
PubChem CID66746048
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCO)ccc1Nc1ncc2c(n1)N(C1CCCC1)C1CCCC1C(=O)N2C
InChIInChI=1S/C26H34N6O4/c1-31-21-15-28-26(29-19-11-10-16(14-22(19)36-2)24(34)27-12-13-33)30-23(21)32(17-6-3-4-7-17)20-9-5-8-18(20)25(31)35/h10-11,14-15,17-18,20,33H,3-9,12-13H2,1-2H3,(H,27,34)(H,28,29,30)
InChIKeyQIPVZWHYZOJQIX-UHFFFAOYSA-N
XLogP2.85
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide with MolForge

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Related Compounds

4-[[(3S,7R)-2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl]amino]-3-methoxy-N-methylbenzamide
CID 68992962
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 155553924
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081819
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081470
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[4-(2-piperidin-4-yloxyethoxy)butyl]benzamide
CID 171081617
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
CID 25004954
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide
CID 171081480
4-[[(8R)-9-cyclopentyl-5,8-dimethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 89113170
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide?
The IUPAC name of 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide (CID 66746048) is 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide?
The canonical SMILES for 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide is COc1cc(C(=O)NCCO)ccc1Nc1ncc2c(n1)N(C1CCCC1)C1CCCC1C(=O)N2C.
What is the InChIKey of 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide?
The InChIKey is QIPVZWHYZOJQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-31-21-15-28-26(29-19-11-10-16(14-22(19)36-2)24(34)27-12-13-33)30-23(21)32(17-6-3-4-7-17)20-9-5-8-18(20)25(31)35/h10-11,14-15,17-18,20,33H,3-9,12-13H2,1-2H3,(H,27,34)(H,28,29,30).
What are the key properties of 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide?
4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide has a molecular weight of 494.60 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide is sourced from PubChem (CID 66746048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).