(3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid

C35H40N8O5 — CID 118413028

IUPAC(3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)O)C[C@@H]2C)cn1
InChIInChI=1S/C35H40N8O5/c1-21-19-40(34(46)47)9-10-41(21)24-5-6-30(37-18-24)39-27-13-23(17-38-32(27)48-4)25-7-8-36-31(26(25)20-44)43-12-11-42-28(33(43)45)14-22-15-35(2,3)16-29(22)42/h5-8,13-14,17-18,21,44H,9-12,15-16,19-20H2,1-4H3,(H,37,39)(H,46,47)/t21-/m0/s1
InChIKeyQENCAJLTITUDRD-NRFANRHFSA-N
MW652.76 g/mol
LogP4.56
Rot. Bonds7

About (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 118413028) has the molecular formula C35H40N8O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID118413028
Molecular FormulaC35H40N8O5
Molecular Weight652.76 g/mol
Exact Mass652.31
IUPAC Name(3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)O)C[C@@H]2C)cn1
InChIInChI=1S/C35H40N8O5/c1-21-19-40(34(46)47)9-10-41(21)24-5-6-30(37-18-24)39-27-13-23(17-38-32(27)48-4)25-7-8-36-31(26(25)20-44)43-12-11-42-28(33(43)45)14-22-15-35(2,3)16-29(22)42/h5-8,13-14,17-18,21,44H,9-12,15-16,19-20H2,1-4H3,(H,37,39)(H,46,47)/t21-/m0/s1
InChIKeyQENCAJLTITUDRD-NRFANRHFSA-N
XLogP4.56
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.76
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid (CID 118413028) is (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccc(N2CCN(C(=O)O)C[C@@H]2C)cn1.
What is the InChIKey of (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is QENCAJLTITUDRD-NRFANRHFSA-N. The full InChI is InChI=1S/C35H40N8O5/c1-21-19-40(34(46)47)9-10-41(21)24-5-6-30(37-18-24)39-27-13-23(17-38-32(27)48-4)25-7-8-36-31(26(25)20-44)43-12-11-42-28(33(43)45)14-22-15-35(2,3)16-29(22)42/h5-8,13-14,17-18,21,44H,9-12,15-16,19-20H2,1-4H3,(H,37,39)(H,46,47)/t21-/m0/s1.
What are the key properties of (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 652.76 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[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]-2-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 118413028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).