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

C36H45N7O4 — CID 70647007

IUPAC2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCC(C)c1nnc(C2(C[C@@H](C)NCC(=O)N3CCCC3C#N)c3ccc(C(=O)N(C)C)cc3CCc3cc(C(=O)N(C)C)ccc32)o1
InChIInChI=1S/C36H45N7O4/c1-22(2)32-39-40-35(47-32)36(19-23(3)38-21-31(44)43-16-8-9-28(43)20-37)29-14-12-26(33(45)41(4)5)17-24(29)10-11-25-18-27(13-15-30(25)36)34(46)42(6)7/h12-15,17-18,22-23,28,38H,8-11,16,19,21H2,1-7H3/t23-,28?/m1/s1
InChIKeyQRZLJCPDCXMKPF-YFIOFSHDSA-N
MW639.80 g/mol
LogP3.91
Rot. Bonds9

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

2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647007) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70647007
Molecular FormulaC36H45N7O4
Molecular Weight639.80 g/mol
Exact Mass639.35
IUPAC Name2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCC(C)c1nnc(C2(C[C@@H](C)NCC(=O)N3CCCC3C#N)c3ccc(C(=O)N(C)C)cc3CCc3cc(C(=O)N(C)C)ccc32)o1
InChIInChI=1S/C36H45N7O4/c1-22(2)32-39-40-35(47-32)36(19-23(3)38-21-31(44)43-16-8-9-28(43)20-37)29-14-12-26(33(45)41(4)5)17-24(29)10-11-25-18-27(13-15-30(25)36)34(46)42(6)7/h12-15,17-18,22-23,28,38H,8-11,16,19,21H2,1-7H3/t23-,28?/m1/s1
InChIKeyQRZLJCPDCXMKPF-YFIOFSHDSA-N
XLogP3.91
TPSA135.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647007) is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CC(C)c1nnc(C2(C[C@@H](C)NCC(=O)N3CCCC3C#N)c3ccc(C(=O)N(C)C)cc3CCc3cc(C(=O)N(C)C)ccc32)o1.
What is the InChIKey of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is QRZLJCPDCXMKPF-YFIOFSHDSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-22(2)32-39-40-35(47-32)36(19-23(3)38-21-31(44)43-16-8-9-28(43)20-37)29-14-12-26(33(45)41(4)5)17-24(29)10-11-25-18-27(13-15-30(25)36)34(46)42(6)7/h12-15,17-18,22-23,28,38H,8-11,16,19,21H2,1-7H3/t23-,28?/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-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 639.80 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-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 70647007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).