2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C31H37N9O2 — CID 70318348

IUPAC2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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(CN[C@@H](C)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C31H37N9O2/c1-17-11-25(15-32)40(20(17)4)19(3)16-35-18(2)14-31(30-36-38-39-37-30)26-9-7-23(28(33)41)12-21(26)5-6-22-13-24(29(34)42)8-10-27(22)31/h7-10,12-13,17-18,20,25,35H,3,5-6,11,14,16H2,1-2,4H3,(H2,33,41)(H2,34,42)(H,36,37,38,39)/t17-,18-,20?,25?/m0/s1
InChIKeyPLMXSIUYCAHJJY-OKMQSKKTSA-N
MW567.70 g/mol
LogP2.33
Rot. Bonds9

About 2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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 70318348) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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 CID70318348
Molecular FormulaC31H37N9O2
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC Name2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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(CN[C@@H](C)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)N1C(C#N)C[C@H](C)C1C
InChIInChI=1S/C31H37N9O2/c1-17-11-25(15-32)40(20(17)4)19(3)16-35-18(2)14-31(30-36-38-39-37-30)26-9-7-23(28(33)41)12-21(26)5-6-22-13-24(29(34)42)8-10-27(22)31/h7-10,12-13,17-18,20,25,35H,3,5-6,11,14,16H2,1-2,4H3,(H2,33,41)(H2,34,42)(H,36,37,38,39)/t17-,18-,20?,25?/m0/s1
InChIKeyPLMXSIUYCAHJJY-OKMQSKKTSA-N
XLogP2.33
TPSA179.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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 70318348) is 2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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(CN[C@@H](C)CC1(c2nn[nH]n2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21)N1C(C#N)C[C@H](C)C1C.
What is the InChIKey of 2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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 PLMXSIUYCAHJJY-OKMQSKKTSA-N. The full InChI is InChI=1S/C31H37N9O2/c1-17-11-25(15-32)40(20(17)4)19(3)16-35-18(2)14-31(30-36-38-39-37-30)26-9-7-23(28(33)41)12-21(26)5-6-22-13-24(29(34)42)8-10-27(22)31/h7-10,12-13,17-18,20,25,35H,3,5-6,11,14,16H2,1-2,4H3,(H2,33,41)(H2,34,42)(H,36,37,38,39)/t17-,18-,20?,25?/m0/s1.
What are the key properties of 2-[(2S)-2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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 567.70 g/mol, XLogP of 2.33, 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-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]propyl]-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 70318348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).