1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one

C23H35N5O2 — CID 92623410

IUPAC1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one
SMILESCNc1nc([C@@H]2CCCCN2C(=O)CCC2CCCC2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C23H35N5O2/c1-16(29)27-14-12-18-19(15-27)25-23(26-22(18)24-2)20-9-5-6-13-28(20)21(30)11-10-17-7-3-4-8-17/h17,20H,3-15H2,1-2H3,(H,24,25,26)/t20-/m0/s1
InChIKeyLPBLQOUBAONROU-FQEVSTJZSA-N
MW413.57 g/mol
LogP3.45
Rot. Bonds5

About 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one

1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 92623410) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID92623410
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one
SMILESCNc1nc([C@@H]2CCCCN2C(=O)CCC2CCCC2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C23H35N5O2/c1-16(29)27-14-12-18-19(15-27)25-23(26-22(18)24-2)20-9-5-6-13-28(20)21(30)11-10-17-7-3-4-8-17/h17,20H,3-15H2,1-2H3,(H,24,25,26)/t20-/m0/s1
InChIKeyLPBLQOUBAONROU-FQEVSTJZSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one (CID 92623410) is 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one is CNc1nc([C@@H]2CCCCN2C(=O)CCC2CCCC2)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is LPBLQOUBAONROU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-16(29)27-14-12-18-19(15-27)25-23(26-22(18)24-2)20-9-5-6-13-28(20)21(30)11-10-17-7-3-4-8-17/h17,20H,3-15H2,1-2H3,(H,24,25,26)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one?
1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 413.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 92623410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).