(14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide

C34H51N7O — CID 143415889

IUPAC(14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(NC)[C@@H]1CCC2CCc3cc(C(=O)NC)ccc3C(C[C@@H](C)NCC(=C)N3CCCC3C#N)(/C(N)=N/C)C2CC1
InChIInChI=1S/C34H51N7O/c1-22(40-21-23(2)41-17-7-8-29(41)20-35)19-34(33(36)39-6)30-15-13-25(24(3)37-4)9-10-26(30)11-12-27-18-28(32(42)38-5)14-16-31(27)34/h14,16,18,22,25-26,29-30,37,40H,2-3,7-13,15,17,19,21H2,1,4-6H3,(H2,36,39)(H,38,42)/t22-,25-,26?,29?,30?,34?/m1/s1
InChIKeySBPWTPTWKDFXQE-MZEMWCFPSA-N
MW573.83 g/mol
LogP4.24
Rot. Bonds10

About (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide

(14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide (PubChem CID 143415889) has the molecular formula C34H51N7O and a molecular weight of 573.83 g/mol. Its IUPAC name is (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide.

Molecular Properties

Compound Name(14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide
PubChem CID143415889
Molecular FormulaC34H51N7O
Molecular Weight573.83 g/mol
Exact Mass573.42
IUPAC Name(14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide
SMILESC=C(NC)[C@@H]1CCC2CCc3cc(C(=O)NC)ccc3C(C[C@@H](C)NCC(=C)N3CCCC3C#N)(/C(N)=N/C)C2CC1
InChIInChI=1S/C34H51N7O/c1-22(40-21-23(2)41-17-7-8-29(41)20-35)19-34(33(36)39-6)30-15-13-25(24(3)37-4)9-10-26(30)11-12-27-18-28(32(42)38-5)14-16-31(27)34/h14,16,18,22,25-26,29-30,37,40H,2-3,7-13,15,17,19,21H2,1,4-6H3,(H2,36,39)(H,38,42)/t22-,25-,26?,29?,30?,34?/m1/s1
InChIKeySBPWTPTWKDFXQE-MZEMWCFPSA-N
XLogP4.24
TPSA118.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.83
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide?
The IUPAC name of (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide (CID 143415889) is (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide.
What is the SMILES notation for (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide?
The canonical SMILES for (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide is C=C(NC)[C@@H]1CCC2CCc3cc(C(=O)NC)ccc3C(C[C@@H](C)NCC(=C)N3CCCC3C#N)(/C(N)=N/C)C2CC1.
What is the InChIKey of (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide?
The InChIKey is SBPWTPTWKDFXQE-MZEMWCFPSA-N. The full InChI is InChI=1S/C34H51N7O/c1-22(40-21-23(2)41-17-7-8-29(41)20-35)19-34(33(36)39-6)30-15-13-25(24(3)37-4)9-10-26(30)11-12-27-18-28(32(42)38-5)14-16-31(27)34/h14,16,18,22,25-26,29-30,37,40H,2-3,7-13,15,17,19,21H2,1,4-6H3,(H2,36,39)(H,38,42)/t22-,25-,26?,29?,30?,34?/m1/s1.
What are the key properties of (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide?
(14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide has a molecular weight of 573.83 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-14-[1-(methylamino)ethenyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.5.0.03,8]hexadeca-3(8),4,6-triene-6-carboxamide is sourced from PubChem (CID 143415889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).