(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H30N4O5 — CID 72944275

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(C(C)=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/C28H30N4O5/c1-15(33)27-19-12-24(36-2)25(37-3)13-22(19)31(30-27)14-26(34)32-21-9-17(21)10-23(32)28(35)29-20-11-18(20)16-7-5-4-6-8-16/h4-8,12-13,17-18,20-21,23H,9-11,14H2,1-3H3,(H,29,35)/t17-,18+,20-,21-,23+/m1/s1
InChIKeyGVWDBPAOIXLRBN-DUIOMNELSA-N
MW502.57 g/mol
LogP2.92
Rot. Bonds8

About (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72944275) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72944275
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1cc2c(C(C)=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/C28H30N4O5/c1-15(33)27-19-12-24(36-2)25(37-3)13-22(19)31(30-27)14-26(34)32-21-9-17(21)10-23(32)28(35)29-20-11-18(20)16-7-5-4-6-8-16/h4-8,12-13,17-18,20-21,23H,9-11,14H2,1-3H3,(H,29,35)/t17-,18+,20-,21-,23+/m1/s1
InChIKeyGVWDBPAOIXLRBN-DUIOMNELSA-N
XLogP2.92
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72944275) is (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc2c(C(C)=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 (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GVWDBPAOIXLRBN-DUIOMNELSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-15(33)27-19-12-24(36-2)25(37-3)13-22(19)31(30-27)14-26(34)32-21-9-17(21)10-23(32)28(35)29-20-11-18(20)16-7-5-4-6-8-16/h4-8,12-13,17-18,20-21,23H,9-11,14H2,1-3H3,(H,29,35)/t17-,18+,20-,21-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72944275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).