5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide

C34H47N7O2 — CID 143318672

IUPAC5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide
SMILESCCC1=C(C=C(C)C)CCc2cc(C(=O)N(C)C)ccc2C1(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1n[nH]c(CC)n1
InChIInChI=1S/C34H47N7O2/c1-8-28-24(17-22(3)4)12-13-25-18-26(32(43)40(6)7)14-15-29(25)34(28,33-37-30(9-2)38-39-33)19-23(5)36-21-31(42)41-16-10-11-27(41)20-35/h14-15,17-18,23,27,36H,8-13,16,19,21H2,1-7H3,(H,37,38,39)/t23-,27?,34?/m1/s1
InChIKeyAKXNKXRQJZFUKA-LWXZSHABSA-N
MW585.80 g/mol
LogP4.86
Rot. Bonds10

About 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide

5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide (PubChem CID 143318672) has the molecular formula C34H47N7O2 and a molecular weight of 585.80 g/mol. Its IUPAC name is 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide
PubChem CID143318672
Molecular FormulaC34H47N7O2
Molecular Weight585.80 g/mol
Exact Mass585.38
IUPAC Name5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide
SMILESCCC1=C(C=C(C)C)CCc2cc(C(=O)N(C)C)ccc2C1(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1n[nH]c(CC)n1
InChIInChI=1S/C34H47N7O2/c1-8-28-24(17-22(3)4)12-13-25-18-26(32(43)40(6)7)14-15-29(25)34(28,33-37-30(9-2)38-39-33)19-23(5)36-21-31(42)41-16-10-11-27(41)20-35/h14-15,17-18,23,27,36H,8-13,16,19,21H2,1-7H3,(H,37,38,39)/t23-,27?,34?/m1/s1
InChIKeyAKXNKXRQJZFUKA-LWXZSHABSA-N
XLogP4.86
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.80
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?
The IUPAC name of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide (CID 143318672) is 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?
The canonical SMILES for 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide is CCC1=C(C=C(C)C)CCc2cc(C(=O)N(C)C)ccc2C1(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1n[nH]c(CC)n1.
What is the InChIKey of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?
The InChIKey is AKXNKXRQJZFUKA-LWXZSHABSA-N. The full InChI is InChI=1S/C34H47N7O2/c1-8-28-24(17-22(3)4)12-13-25-18-26(32(43)40(6)7)14-15-29(25)34(28,33-37-30(9-2)38-39-33)19-23(5)36-21-31(42)41-16-10-11-27(41)20-35/h14-15,17-18,23,27,36H,8-13,16,19,21H2,1-7H3,(H,37,38,39)/t23-,27?,34?/m1/s1.
What are the key properties of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?
5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide has a molecular weight of 585.80 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-N,N-dimethyl-7-(2-methylprop-1-enyl)-8,9-dihydrobenzo[7]annulene-2-carboxamide is sourced from PubChem (CID 143318672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).