2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C31H37N9O3 — CID 70646945

IUPAC2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCC[C@@H](CC1(c2nn[nH]n2)c2ccc(C(=O)NC)cc2CCc2cc(C(=O)NC)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C31H37N9O3/c1-4-23(35-18-27(41)40-13-5-6-24(40)17-32)16-31(30-36-38-39-37-30)25-11-9-21(28(42)33-2)14-19(25)7-8-20-15-22(29(43)34-3)10-12-26(20)31/h9-12,14-15,23-24,35H,4-8,13,16,18H2,1-3H3,(H,33,42)(H,34,43)(H,36,37,38,39)/t23-,24?/m0/s1
InChIKeySBZBKJREBIHEHP-UXMRNZNESA-N
MW583.70 g/mol
LogP1.62
Rot. Bonds9

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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 70646945) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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 CID70646945
Molecular FormulaC31H37N9O3
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCC[C@@H](CC1(c2nn[nH]n2)c2ccc(C(=O)NC)cc2CCc2cc(C(=O)NC)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C31H37N9O3/c1-4-23(35-18-27(41)40-13-5-6-24(40)17-32)16-31(30-36-38-39-37-30)25-11-9-21(28(42)33-2)14-19(25)7-8-20-15-22(29(43)34-3)10-12-26(20)31/h9-12,14-15,23-24,35H,4-8,13,16,18H2,1-3H3,(H,33,42)(H,34,43)(H,36,37,38,39)/t23-,24?/m0/s1
InChIKeySBZBKJREBIHEHP-UXMRNZNESA-N
XLogP1.62
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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 70646945) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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 CC[C@@H](CC1(c2nn[nH]n2)c2ccc(C(=O)NC)cc2CCc2cc(C(=O)NC)ccc21)NCC(=O)N1CCCC1C#N.
What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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 SBZBKJREBIHEHP-UXMRNZNESA-N. The full InChI is InChI=1S/C31H37N9O3/c1-4-23(35-18-27(41)40-13-5-6-24(40)17-32)16-31(30-36-38-39-37-30)25-11-9-21(28(42)33-2)14-19(25)7-8-20-15-22(29(43)34-3)10-12-26(20)31/h9-12,14-15,23-24,35H,4-8,13,16,18H2,1-3H3,(H,33,42)(H,34,43)(H,36,37,38,39)/t23-,24?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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 583.70 g/mol, XLogP of 1.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]butyl]-6-N,13-N-dimethyl-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 70646945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).