N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide

C29H32N4O4 — CID 90645756

IUPACN-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIInChI=1S/C29H32N4O4/c1-29(2)13-18-12-24-28(37)33(10-9-32(24)25(18)14-29)23-6-4-5-20(21(23)16-34)19-11-22(27(36)31(3)15-19)30-26(35)17-7-8-17/h4-6,11-12,15,17,34H,7-10,13-14,16H2,1-3H3,(H,30,35)
InChIKeyVLDQIEGIIHJYLA-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.48
Rot. Bonds5

About N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide

N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 90645756) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide
PubChem CID90645756
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC NameN-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIInChI=1S/C29H32N4O4/c1-29(2)13-18-12-24-28(37)33(10-9-32(24)25(18)14-29)23-6-4-5-20(21(23)16-34)19-11-22(27(36)31(3)15-19)30-26(35)17-7-8-17/h4-6,11-12,15,17,34H,7-10,13-14,16H2,1-3H3,(H,30,35)
InChIKeyVLDQIEGIIHJYLA-UHFFFAOYSA-N
XLogP3.48
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide (CID 90645756) is N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide is Cn1cc(-c2cccc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O.
What is the InChIKey of N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is VLDQIEGIIHJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-29(2)13-18-12-24-28(37)33(10-9-32(24)25(18)14-29)23-6-4-5-20(21(23)16-34)19-11-22(27(36)31(3)15-19)30-26(35)17-7-8-17/h4-6,11-12,15,17,34H,7-10,13-14,16H2,1-3H3,(H,30,35).
What are the key properties of N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide?
N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 90645756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).