5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide

C27H29N5O5 — CID 90019284

IUPAC5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
SMILESCOc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)N[C@H]3C[C@@H]3c3ccccc3)c2cc1OC
InChIInChI=1S/C27H29N5O5/c1-36-22-11-17-20(12-23(22)37-2)31(30-25(17)26(28)34)13-24(33)32-19-8-15(19)9-21(32)27(35)29-18-10-16(18)14-6-4-3-5-7-14/h3-7,11-12,15-16,18-19,21H,8-10,13H2,1-2H3,(H2,28,34)(H,29,35)/t15-,16-,18+,19-,21+/m1/s1
InChIKeyRLDAQYJBTXXGLB-AJUCHXJOSA-N
MW503.56 g/mol
LogP1.81
Rot. Bonds8

About 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide

5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide (PubChem CID 90019284) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
PubChem CID90019284
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
SMILESCOc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)N[C@H]3C[C@@H]3c3ccccc3)c2cc1OC
InChIInChI=1S/C27H29N5O5/c1-36-22-11-17-20(12-23(22)37-2)31(30-25(17)26(28)34)13-24(33)32-19-8-15(19)9-21(32)27(35)29-18-10-16(18)14-6-4-3-5-7-14/h3-7,11-12,15-16,18-19,21H,8-10,13H2,1-2H3,(H2,28,34)(H,29,35)/t15-,16-,18+,19-,21+/m1/s1
InChIKeyRLDAQYJBTXXGLB-AJUCHXJOSA-N
XLogP1.81
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
The IUPAC name of 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide (CID 90019284) is 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide.
What is the SMILES notation for 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
The canonical SMILES for 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide is COc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)N[C@H]3C[C@@H]3c3ccccc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
The InChIKey is RLDAQYJBTXXGLB-AJUCHXJOSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-36-22-11-17-20(12-23(22)37-2)31(30-25(17)26(28)34)13-24(33)32-19-8-15(19)9-21(32)27(35)29-18-10-16(18)14-6-4-3-5-7-14/h3-7,11-12,15-16,18-19,21H,8-10,13H2,1-2H3,(H2,28,34)(H,29,35)/t15-,16-,18+,19-,21+/m1/s1.
What are the key properties of 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-[2-oxo-2-[(1R,3S,5R)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide is sourced from PubChem (CID 90019284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).