N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide

C35H40N8O4 — CID 118137469

IUPACN-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN(C)c1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H40N8O4/c1-6-31(45)36-12-13-40(4)30-9-7-8-29(39-30)38-26-16-23(20-41(5)33(26)46)24-10-11-37-32(25(24)21-44)43-15-14-42-27(34(43)47)17-22-18-35(2,3)19-28(22)42/h6-11,16-17,20,44H,1,12-15,18-19,21H2,2-5H3,(H,36,45)(H,38,39)
InChIKeyILSBLPIYZFMIHQ-UHFFFAOYSA-N
MW636.76 g/mol
LogP3.40
Rot. Bonds10

About N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide

N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide (PubChem CID 118137469) has the molecular formula C35H40N8O4 and a molecular weight of 636.76 g/mol. Its IUPAC name is N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide
PubChem CID118137469
Molecular FormulaC35H40N8O4
Molecular Weight636.76 g/mol
Exact Mass636.32
IUPAC NameN-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN(C)c1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H40N8O4/c1-6-31(45)36-12-13-40(4)30-9-7-8-29(39-30)38-26-16-23(20-41(5)33(26)46)24-10-11-37-32(25(24)21-44)43-15-14-42-27(34(43)47)17-22-18-35(2,3)19-28(22)42/h6-11,16-17,20,44H,1,12-15,18-19,21H2,2-5H3,(H,36,45)(H,38,39)
InChIKeyILSBLPIYZFMIHQ-UHFFFAOYSA-N
XLogP3.40
TPSA137.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.76
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide (CID 118137469) is N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide is C=CC(=O)NCCN(C)c1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.
What is the InChIKey of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide?
The InChIKey is ILSBLPIYZFMIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O4/c1-6-31(45)36-12-13-40(4)30-9-7-8-29(39-30)38-26-16-23(20-41(5)33(26)46)24-10-11-37-32(25(24)21-44)43-15-14-42-27(34(43)47)17-22-18-35(2,3)19-28(22)42/h6-11,16-17,20,44H,1,12-15,18-19,21H2,2-5H3,(H,36,45)(H,38,39).
What are the key properties of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide?
N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide has a molecular weight of 636.76 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]-methylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 118137469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).