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

C25H32N6O3 — CID 68992962

IUPAC4-[[(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
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H]2CCC[C@H]2C(=O)N3C)c(OC)c1
InChIInChI=1S/C25H32N6O3/c1-26-23(32)15-11-12-18(21(13-15)34-3)28-25-27-14-20-22(29-25)31(16-7-4-5-8-16)19-10-6-9-17(19)24(33)30(20)2/h11-14,16-17,19H,4-10H2,1-3H3,(H,26,32)(H,27,28,29)/t17-,19+/m1/s1
InChIKeyXBWVKVCSCJYKTP-MJGOQNOKSA-N
MW464.57 g/mol
LogP3.48
Rot. Bonds5

About 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

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 (PubChem CID 68992962) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID68992962
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name4-[[(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
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H]2CCC[C@H]2C(=O)N3C)c(OC)c1
InChIInChI=1S/C25H32N6O3/c1-26-23(32)15-11-12-18(21(13-15)34-3)28-25-27-14-20-22(29-25)31(16-7-4-5-8-16)19-10-6-9-17(19)24(33)30(20)2/h11-14,16-17,19H,4-10H2,1-3H3,(H,26,32)(H,27,28,29)/t17-,19+/m1/s1
InChIKeyXBWVKVCSCJYKTP-MJGOQNOKSA-N
XLogP3.48
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide
CID 66672556
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-methylbenzamide
CID 66940991
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
(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
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 163993498
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 89113168

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H]2CCC[C@H]2C(=O)N3C)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is XBWVKVCSCJYKTP-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-26-23(32)15-11-12-18(21(13-15)34-3)28-25-27-14-20-22(29-25)31(16-7-4-5-8-16)19-10-6-9-17(19)24(33)30(20)2/h11-14,16-17,19H,4-10H2,1-3H3,(H,26,32)(H,27,28,29)/t17-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68992962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).