13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C31H37N7O3 — CID 70318376

IUPAC13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C(=O)NNC
InChIInChI=1S/C31H37N7O3/c1-17(36-16-28(39)38-24(15-32)12-23-13-27(23)38)14-31(30(41)37-35-3)25-8-6-19(18(2)33)10-20(25)4-5-21-11-22(29(34)40)7-9-26(21)31/h6-11,17,23-24,27,35-36H,2,4-5,12-14,16,33H2,1,3H3,(H2,34,40)(H,37,41)/t17-,23-,24?,27+,31?/m1/s1
InChIKeyKSLVKRCHPWNHQN-NACVQEPMSA-N
MW555.68 g/mol
LogP1.23
Rot. Bonds9

About 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70318376) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70318376
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C(=O)NNC
InChIInChI=1S/C31H37N7O3/c1-17(36-16-28(39)38-24(15-32)12-23-13-27(23)38)14-31(30(41)37-35-3)25-8-6-19(18(2)33)10-20(25)4-5-21-11-22(29(34)40)7-9-26(21)31/h6-11,17,23-24,27,35-36H,2,4-5,12-14,16,33H2,1,3H3,(H2,34,40)(H,37,41)/t17-,23-,24?,27+,31?/m1/s1
InChIKeyKSLVKRCHPWNHQN-NACVQEPMSA-N
XLogP1.23
TPSA166.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70318376) is 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)C(=O)NNC.
What is the InChIKey of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is KSLVKRCHPWNHQN-NACVQEPMSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-17(36-16-28(39)38-24(15-32)12-23-13-27(23)38)14-31(30(41)37-35-3)25-8-6-19(18(2)33)10-20(25)4-5-21-11-22(29(34)40)7-9-26(21)31/h6-11,17,23-24,27,35-36H,2,4-5,12-14,16,33H2,1,3H3,(H2,34,40)(H,37,41)/t17-,23-,24?,27+,31?/m1/s1.
What are the key properties of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 1.23, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70318376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).