2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C34H45N7O3 — CID 70320667

IUPAC2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)C(=O)NNC)N(C)C
InChIInChI=1S/C34H45N7O3/c1-22(37-21-31(42)41-16-8-9-28(41)20-35)19-34(33(44)38-36-3)29-14-12-24(23(2)39(4)5)17-25(29)10-11-26-18-27(13-15-30(26)34)32(43)40(6)7/h12-15,17-18,22,28,36-37H,2,8-11,16,19,21H2,1,3-7H3,(H,38,44)/t22-,28?,34?/m1/s1
InChIKeyKOLPBTDCSBEQET-AHOWJMKDSA-N
MW599.78 g/mol
LogP2.44
Rot. Bonds10

About 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70320667) has the molecular formula C34H45N7O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70320667
Molecular FormulaC34H45N7O3
Molecular Weight599.78 g/mol
Exact Mass599.36
IUPAC Name2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)C(=O)NNC)N(C)C
InChIInChI=1S/C34H45N7O3/c1-22(37-21-31(42)41-16-8-9-28(41)20-35)19-34(33(44)38-36-3)29-14-12-24(23(2)39(4)5)17-25(29)10-11-26-18-27(13-15-30(26)34)32(43)40(6)7/h12-15,17-18,22,28,36-37H,2,8-11,16,19,21H2,1,3-7H3,(H,38,44)/t22-,28?,34?/m1/s1
InChIKeyKOLPBTDCSBEQET-AHOWJMKDSA-N
XLogP2.44
TPSA120.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70320667) is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)C(=O)NNC)N(C)C.
What is the InChIKey of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is KOLPBTDCSBEQET-AHOWJMKDSA-N. The full InChI is InChI=1S/C34H45N7O3/c1-22(37-21-31(42)41-16-8-9-28(41)20-35)19-34(33(44)38-36-3)29-14-12-24(23(2)39(4)5)17-25(29)10-11-26-18-27(13-15-30(26)34)32(43)40(6)7/h12-15,17-18,22,28,36-37H,2,8-11,16,19,21H2,1,3-7H3,(H,38,44)/t22-,28?,34?/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 599.78 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70320667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).