(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C26H31N5O3 — CID 70642176

IUPAC(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](C)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C26H31N5O3/c1-14(25(33)30-18(11-27)8-17-9-22(17)30)12-29-13-19-10-23(29)26(34)31(19)21-6-4-15-7-16(24(32)28-2)3-5-20(15)21/h3,5,7,14,17-19,21-23H,4,6,8-10,12-13H2,1-2H3,(H,28,32)/t14-,17+,18-,19-,21+,22?,23-/m0/s1
InChIKeyIYFWTFBJNMBCGS-SPOUEFHASA-N
MW461.57 g/mol
LogP1.47
Rot. Bonds5

About (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 70642176) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID70642176
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](C)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C26H31N5O3/c1-14(25(33)30-18(11-27)8-17-9-22(17)30)12-29-13-19-10-23(29)26(34)31(19)21-6-4-15-7-16(24(32)28-2)3-5-20(15)21/h3,5,7,14,17-19,21-23H,4,6,8-10,12-13H2,1-2H3,(H,28,32)/t14-,17+,18-,19-,21+,22?,23-/m0/s1
InChIKeyIYFWTFBJNMBCGS-SPOUEFHASA-N
XLogP1.47
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 70642176) is (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CNC(=O)c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](C)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is IYFWTFBJNMBCGS-SPOUEFHASA-N. The full InChI is InChI=1S/C26H31N5O3/c1-14(25(33)30-18(11-27)8-17-9-22(17)30)12-29-13-19-10-23(29)26(34)31(19)21-6-4-15-7-16(24(32)28-2)3-5-20(15)21/h3,5,7,14,17-19,21-23H,4,6,8-10,12-13H2,1-2H3,(H,28,32)/t14-,17+,18-,19-,21+,22?,23-/m0/s1.
What are the key properties of (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 70642176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).