13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

C33H43N9O — CID 143415897

IUPAC13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(N)C1CCC2C(CCc3cc(C(N)=O)ccc3C2(CC2(NCC(=C)N3C(C#N)C[C@@H]4[C@H](C)[C@@H]43)CC2)c2nn[nH]n2)C1
InChIInChI=1S/C33H43N9O/c1-18(42-25(15-34)14-26-19(2)29(26)42)16-37-32(10-11-32)17-33(31-38-40-41-39-31)27-8-6-21(20(3)35)12-22(27)4-5-23-13-24(30(36)43)7-9-28(23)33/h7,9,13,19,21-22,25-27,29,37H,1,3-6,8,10-12,14,16-17,35H2,2H3,(H2,36,43)(H,38,39,40,41)/t19-,21?,22?,25?,26+,27?,29-,33?/m0/s1
InChIKeyOCZGUBYDPCGZRZ-OQFDEHNCSA-N
MW581.77 g/mol
LogP3.29
Rot. Bonds9

About 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide

13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (PubChem CID 143415897) has the molecular formula C33H43N9O and a molecular weight of 581.77 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.

Molecular Properties

Compound Name13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
PubChem CID143415897
Molecular FormulaC33H43N9O
Molecular Weight581.77 g/mol
Exact Mass581.36
IUPAC Name13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(N)C1CCC2C(CCc3cc(C(N)=O)ccc3C2(CC2(NCC(=C)N3C(C#N)C[C@@H]4[C@H](C)[C@@H]43)CC2)c2nn[nH]n2)C1
InChIInChI=1S/C33H43N9O/c1-18(42-25(15-34)14-26-19(2)29(26)42)16-37-32(10-11-32)17-33(31-38-40-41-39-31)27-8-6-21(20(3)35)12-22(27)4-5-23-13-24(30(36)43)7-9-28(23)33/h7,9,13,19,21-22,25-27,29,37H,1,3-6,8,10-12,14,16-17,35H2,2H3,(H2,36,43)(H,38,39,40,41)/t19-,21?,22?,25?,26+,27?,29-,33?/m0/s1
InChIKeyOCZGUBYDPCGZRZ-OQFDEHNCSA-N
XLogP3.29
TPSA162.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.77
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The IUPAC name of 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide (CID 143415897) is 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide.
What is the SMILES notation for 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The canonical SMILES for 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is C=C(N)C1CCC2C(CCc3cc(C(N)=O)ccc3C2(CC2(NCC(=C)N3C(C#N)C[C@@H]4[C@H](C)[C@@H]43)CC2)c2nn[nH]n2)C1.
What is the InChIKey of 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
The InChIKey is OCZGUBYDPCGZRZ-OQFDEHNCSA-N. The full InChI is InChI=1S/C33H43N9O/c1-18(42-25(15-34)14-26-19(2)29(26)42)16-37-32(10-11-32)17-33(31-38-40-41-39-31)27-8-6-21(20(3)35)12-22(27)4-5-23-13-24(30(36)43)7-9-28(23)33/h7,9,13,19,21-22,25-27,29,37H,1,3-6,8,10-12,14,16-17,35H2,2H3,(H2,36,43)(H,38,39,40,41)/t19-,21?,22?,25?,26+,27?,29-,33?/m0/s1.
What are the key properties of 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide?
13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide has a molecular weight of 581.77 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-aminoethenyl)-2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopropyl]methyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-6-carboxamide is sourced from PubChem (CID 143415897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).