1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C34H40N6O2 — CID 71240647

IUPAC1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3cccc4[nH]cc(C)c34)nc3c2CN(c2cc(C4(C)COC4)ccc2C)CC3)[C@H](C)C1
InChIInChI=1S/C34H40N6O2/c1-21-9-10-25(34(5)19-42-20-34)15-30(21)39-12-11-28-27(18-39)33(40-14-13-38(24(4)41)17-23(40)3)37-32(36-28)26-7-6-8-29-31(26)22(2)16-35-29/h6-10,15-16,23,35H,11-14,17-20H2,1-5H3/t23-/m1/s1
InChIKeyMWBLPUPHJUJSLQ-HSZRJFAPSA-N
MW564.73 g/mol
LogP5.15
Rot. Bonds4

About 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 71240647) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID71240647
Molecular FormulaC34H40N6O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Name1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3cccc4[nH]cc(C)c34)nc3c2CN(c2cc(C4(C)COC4)ccc2C)CC3)[C@H](C)C1
InChIInChI=1S/C34H40N6O2/c1-21-9-10-25(34(5)19-42-20-34)15-30(21)39-12-11-28-27(18-39)33(40-14-13-38(24(4)41)17-23(40)3)37-32(36-28)26-7-6-8-29-31(26)22(2)16-35-29/h6-10,15-16,23,35H,11-14,17-20H2,1-5H3/t23-/m1/s1
InChIKeyMWBLPUPHJUJSLQ-HSZRJFAPSA-N
XLogP5.15
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 71240647) is 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3cccc4[nH]cc(C)c34)nc3c2CN(c2cc(C4(C)COC4)ccc2C)CC3)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is MWBLPUPHJUJSLQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-21-9-10-25(34(5)19-42-20-34)15-30(21)39-12-11-28-27(18-39)33(40-14-13-38(24(4)41)17-23(40)3)37-32(36-28)26-7-6-8-29-31(26)22(2)16-35-29/h6-10,15-16,23,35H,11-14,17-20H2,1-5H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 564.73 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-methyl-5-(3-methyloxetan-3-yl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71240647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).