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

C32H39N9O3 — CID 91519161

IUPAC2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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(CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)
InChIKeyNVSWJKWHLUTHLP-UHFFFAOYSA-N
MW597.72 g/mol
LogP1.92
Rot. Bonds8

About 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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 91519161) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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 CID91519161
Molecular FormulaC32H39N9O3
Molecular Weight597.72 g/mol
Exact Mass597.32
IUPAC Name2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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(CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)
InChIKeyNVSWJKWHLUTHLP-UHFFFAOYSA-N
XLogP1.92
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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 91519161) is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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(CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N.
What is the InChIKey of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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 NVSWJKWHLUTHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38).
What are the key properties of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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 597.72 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-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 91519161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).