2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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

C34H43N9O2 — CID 70321549

IUPAC2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C34H43N9O2/c1-21-16-28(19-35)43(23(21)3)22(2)20-36-15-14-34(33-37-39-40-38-33)29-12-10-26(31(44)41(4)5)17-24(29)8-9-25-18-27(11-13-30(25)34)32(45)42(6)7/h10-13,17-18,21,23,28,36H,2,8-9,14-16,20H2,1,3-7H3,(H,37,38,39,40)/t21-,23?,28?/m0/s1
InChIKeyYCSYRWUWJJXSMD-QAAXHWMCSA-N
MW609.78 g/mol
LogP3.15
Rot. Bonds9

About 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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 70321549) has the molecular formula C34H43N9O2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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 CID70321549
Molecular FormulaC34H43N9O2
Molecular Weight609.78 g/mol
Exact Mass609.35
IUPAC Name2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C34H43N9O2/c1-21-16-28(19-35)43(23(21)3)22(2)20-36-15-14-34(33-37-39-40-38-33)29-12-10-26(31(44)41(4)5)17-24(29)8-9-25-18-27(11-13-30(25)34)32(45)42(6)7/h10-13,17-18,21,23,28,36H,2,8-9,14-16,20H2,1,3-7H3,(H,37,38,39,40)/t21-,23?,28?/m0/s1
InChIKeyYCSYRWUWJJXSMD-QAAXHWMCSA-N
XLogP3.15
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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 70321549) is 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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 C=C(CNCCC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)N1C(C#N)C[C@H](C)C1C.
What is the InChIKey of 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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 YCSYRWUWJJXSMD-QAAXHWMCSA-N. The full InChI is InChI=1S/C34H43N9O2/c1-21-16-28(19-35)43(23(21)3)22(2)20-36-15-14-34(33-37-39-40-38-33)29-12-10-26(31(44)41(4)5)17-24(29)8-9-25-18-27(11-13-30(25)34)32(45)42(6)7/h10-13,17-18,21,23,28,36H,2,8-9,14-16,20H2,1,3-7H3,(H,37,38,39,40)/t21-,23?,28?/m0/s1.
What are the key properties of 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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 609.78 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-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 70321549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).