N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide

C25H36N6O — CID 95836518

IUPACN-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide
SMILESCNc1nc([C@@H]2CCCCN2CC(=O)N(Cc2ccccc2)C(C)C)nc2c1CCNC2
InChIInChI=1S/C25H36N6O/c1-18(2)31(16-19-9-5-4-6-10-19)23(32)17-30-14-8-7-11-22(30)25-28-21-15-27-13-12-20(21)24(26-3)29-25/h4-6,9-10,18,22,27H,7-8,11-17H2,1-3H3,(H,26,28,29)/t22-/m0/s1
InChIKeyDJKXBSQSVGMBSU-QFIPXVFZSA-N
MW436.60 g/mol
LogP3.13
Rot. Bonds7

About N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide

N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide (PubChem CID 95836518) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide
PubChem CID95836518
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC NameN-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide
SMILESCNc1nc([C@@H]2CCCCN2CC(=O)N(Cc2ccccc2)C(C)C)nc2c1CCNC2
InChIInChI=1S/C25H36N6O/c1-18(2)31(16-19-9-5-4-6-10-19)23(32)17-30-14-8-7-11-22(30)25-28-21-15-27-13-12-20(21)24(26-3)29-25/h4-6,9-10,18,22,27H,7-8,11-17H2,1-3H3,(H,26,28,29)/t22-/m0/s1
InChIKeyDJKXBSQSVGMBSU-QFIPXVFZSA-N
XLogP3.13
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide (CID 95836518) is N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide is CNc1nc([C@@H]2CCCCN2CC(=O)N(Cc2ccccc2)C(C)C)nc2c1CCNC2.
What is the InChIKey of N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is DJKXBSQSVGMBSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N6O/c1-18(2)31(16-19-9-5-4-6-10-19)23(32)17-30-14-8-7-11-22(30)25-28-21-15-27-13-12-20(21)24(26-3)29-25/h4-6,9-10,18,22,27H,7-8,11-17H2,1-3H3,(H,26,28,29)/t22-/m0/s1.
What are the key properties of N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide?
N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 436.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 95836518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).