1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C22H29N5O3 — CID 72703038

IUPAC1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H29N5O3/c1-22(2,3)8-9-24-21(30)17-11-13-10-16(13)27(17)18(28)12-26-15-7-5-4-6-14(15)19(25-26)20(23)29/h4-7,13,16-17H,8-12H2,1-3H3,(H2,23,29)(H,24,30)/t13-,16-,17+/m1/s1
InChIKeyDLPJYHXPBMCCRG-XYPHTWIQSA-N
MW411.51 g/mol
LogP1.68
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72703038) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72703038
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H29N5O3/c1-22(2,3)8-9-24-21(30)17-11-13-10-16(13)27(17)18(28)12-26-15-7-5-4-6-14(15)19(25-26)20(23)29/h4-7,13,16-17H,8-12H2,1-3H3,(H2,23,29)(H,24,30)/t13-,16-,17+/m1/s1
InChIKeyDLPJYHXPBMCCRG-XYPHTWIQSA-N
XLogP1.68
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72703038) is 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is DLPJYHXPBMCCRG-XYPHTWIQSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22(2,3)8-9-24-21(30)17-11-13-10-16(13)27(17)18(28)12-26-15-7-5-4-6-14(15)19(25-26)20(23)29/h4-7,13,16-17H,8-12H2,1-3H3,(H2,23,29)(H,24,30)/t13-,16-,17+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72703038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).