2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C32H37N9O3 — CID 70647104

IUPAC2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(CCNCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nn[nH]n1
InChIInChI=1S/C32H37N9O3/c1-3-35-29(43)21-7-9-25-19(13-21)5-6-20-14-22(30(44)36-4-2)8-10-26(20)32(25,31-37-39-40-38-31)11-12-34-18-28(42)41-24(17-33)15-23-16-27(23)41/h7-10,13-14,23-24,27,34H,3-6,11-12,15-16,18H2,1-2H3,(H,35,43)(H,36,44)(H,37,38,39,40)/t23-,24?,27+/m1/s1
InChIKeyJLQHSJMKKJGULW-WRNLUVMSSA-N
MW595.71 g/mol
LogP1.62
Rot. Bonds10

About 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647104) has the molecular formula C32H37N9O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70647104
Molecular FormulaC32H37N9O3
Molecular Weight595.71 g/mol
Exact Mass595.30
IUPAC Name2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(CCNCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nn[nH]n1
InChIInChI=1S/C32H37N9O3/c1-3-35-29(43)21-7-9-25-19(13-21)5-6-20-14-22(30(44)36-4-2)8-10-26(20)32(25,31-37-39-40-38-31)11-12-34-18-28(42)41-24(17-33)15-23-16-27(23)41/h7-10,13-14,23-24,27,34H,3-6,11-12,15-16,18H2,1-2H3,(H,35,43)(H,36,44)(H,37,38,39,40)/t23-,24?,27+/m1/s1
InChIKeyJLQHSJMKKJGULW-WRNLUVMSSA-N
XLogP1.62
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.71
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647104) is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(CCNCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nn[nH]n1.
What is the InChIKey of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is JLQHSJMKKJGULW-WRNLUVMSSA-N. The full InChI is InChI=1S/C32H37N9O3/c1-3-35-29(43)21-7-9-25-19(13-21)5-6-20-14-22(30(44)36-4-2)8-10-26(20)32(25,31-37-39-40-38-31)11-12-34-18-28(42)41-24(17-33)15-23-16-27(23)41/h7-10,13-14,23-24,27,34H,3-6,11-12,15-16,18H2,1-2H3,(H,35,43)(H,36,44)(H,37,38,39,40)/t23-,24?,27+/m1/s1.
What are the key properties of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 595.71 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).