2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C31H39N7O — CID 70319862

IUPAC2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILES[H]/N=C(\N)C1(CCNCC(=C)N2CCCC2C#N)c2ccc(C(=C)NC)cc2CCc2cc(C(=O)NC)ccc21
InChIInChI=1S/C31H39N7O/c1-20(38-15-5-6-26(38)18-32)19-37-14-13-31(30(33)34)27-11-9-22(21(2)35-3)16-23(27)7-8-24-17-25(29(39)36-4)10-12-28(24)31/h9-12,16-17,26,35,37H,1-2,5-8,13-15,19H2,3-4H3,(H3,33,34)(H,36,39)
InChIKeySVKQDKSLKSQLGY-UHFFFAOYSA-N
MW525.70 g/mol
LogP3.04
Rot. Bonds10

About 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70319862) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70319862
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC Name2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILES[H]/N=C(\N)C1(CCNCC(=C)N2CCCC2C#N)c2ccc(C(=C)NC)cc2CCc2cc(C(=O)NC)ccc21
InChIInChI=1S/C31H39N7O/c1-20(38-15-5-6-26(38)18-32)19-37-14-13-31(30(33)34)27-11-9-22(21(2)35-3)16-23(27)7-8-24-17-25(29(39)36-4)10-12-28(24)31/h9-12,16-17,26,35,37H,1-2,5-8,13-15,19H2,3-4H3,(H3,33,34)(H,36,39)
InChIKeySVKQDKSLKSQLGY-UHFFFAOYSA-N
XLogP3.04
TPSA130.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70319862) is 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is [H]/N=C(\N)C1(CCNCC(=C)N2CCCC2C#N)c2ccc(C(=C)NC)cc2CCc2cc(C(=O)NC)ccc21.
What is the InChIKey of 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is SVKQDKSLKSQLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-20(38-15-5-6-26(38)18-32)19-37-14-13-31(30(33)34)27-11-9-22(21(2)35-3)16-23(27)7-8-24-17-25(29(39)36-4)10-12-28(24)31/h9-12,16-17,26,35,37H,1-2,5-8,13-15,19H2,3-4H3,(H3,33,34)(H,36,39).
What are the key properties of 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 525.70 g/mol, XLogP of 3.04, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70319862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).