2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide

C29H28ClN5O5 — CID 121247858

IUPAC2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2c(=O)n(C)[nH]c2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)NC2=O
InChIInChI=1S/C29H28ClN5O5/c1-34-28(39)19-6-5-18(12-23(19)33-34)31-27(38)24(7-10-40-2)35-15-22-21(13-25(35)36)20-11-17(30)4-3-16(20)14-29(8-9-29)32-26(22)37/h3-6,11-13,15,24,33H,7-10,14H2,1-2H3,(H,31,38)(H,32,37)
InChIKeyDAQPCJFUMAFGPS-UHFFFAOYSA-N
MW562.03 g/mol
LogP3.38
Rot. Bonds6

About 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide

2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide (PubChem CID 121247858) has the molecular formula C29H28ClN5O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide.

Molecular Properties

Compound Name2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide
PubChem CID121247858
Molecular FormulaC29H28ClN5O5
Molecular Weight562.03 g/mol
Exact Mass561.18
IUPAC Name2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2c(=O)n(C)[nH]c2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)NC2=O
InChIInChI=1S/C29H28ClN5O5/c1-34-28(39)19-6-5-18(12-23(19)33-34)31-27(38)24(7-10-40-2)35-15-22-21(13-25(35)36)20-11-17(30)4-3-16(20)14-29(8-9-29)32-26(22)37/h3-6,11-13,15,24,33H,7-10,14H2,1-2H3,(H,31,38)(H,32,37)
InChIKeyDAQPCJFUMAFGPS-UHFFFAOYSA-N
XLogP3.38
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.03
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide with MolForge

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Related Compounds

2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 137135832
2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
CID 121247976
4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid
CID 149099920
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(3-fluoro-4-methylphenyl)-4-methoxybutanamide
CID 166879666
2-(10-chloro-2,5-dioxospiro[6H-pyrido[3,4-d][2]benzazepine-7,1'-cyclopropane]-3-yl)butanoic acid
CID 121247851
2-[4-[5-chloro-2-(3-chloro-1,2-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
CID 135211513
4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
CID 135205723
4-[[2-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
CID 135206033
5-[[2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]pyridine-2-carboxamide
CID 135205957
1-carboxyoxyethyl 5-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylate
CID 138656616
5-[[2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-N-methylpyridine-2-carboxamide
CID 175522292
5-[[2-[4-[5-chloro-2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-hydroxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]pyridine-2-carboxamide
CID 155468227

Frequently Asked Questions

What is the IUPAC name of 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide?
The IUPAC name of 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide (CID 121247858) is 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide.
What is the SMILES notation for 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide?
The canonical SMILES for 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide is COCCC(C(=O)Nc1ccc2c(=O)n(C)[nH]c2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC1(CC1)NC2=O.
What is the InChIKey of 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide?
The InChIKey is DAQPCJFUMAFGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5/c1-34-28(39)19-6-5-18(12-23(19)33-34)31-27(38)24(7-10-40-2)35-15-22-21(13-25(35)36)20-11-17(30)4-3-16(20)14-29(8-9-29)32-26(22)37/h3-6,11-13,15,24,33H,7-10,14H2,1-2H3,(H,31,38)(H,32,37).
What are the key properties of 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide?
2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide has a molecular weight of 562.03 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-chloro-4,8-dioxospiro[5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-4-methoxy-N-(2-methyl-3-oxo-1H-indazol-6-yl)butanamide is sourced from PubChem (CID 121247858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).