(4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C24H33N3O3 — CID 161336935

IUPAC(4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1c(CC2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)cncc1C1CC1
InChIInChI=1S/C24H33N3O3/c1-16-19(12-25-13-22(16)18-2-3-18)10-17-4-7-26(8-5-17)24(29)27-9-6-23-20(14-27)11-21(28)15-30-23/h12-13,17-18,20,23H,2-11,14-15H2,1H3/t20-,23+/m1/s1
InChIKeyVMDRDKVZYQURGZ-OFNKIYASSA-N
MW411.55 g/mol
LogP3.32
Rot. Bonds3

About (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 161336935) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID161336935
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1c(CC2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)cncc1C1CC1
InChIInChI=1S/C24H33N3O3/c1-16-19(12-25-13-22(16)18-2-3-18)10-17-4-7-26(8-5-17)24(29)27-9-6-23-20(14-27)11-21(28)15-30-23/h12-13,17-18,20,23H,2-11,14-15H2,1H3/t20-,23+/m1/s1
InChIKeyVMDRDKVZYQURGZ-OFNKIYASSA-N
XLogP3.32
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 161336935) is (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is Cc1c(CC2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)cncc1C1CC1.
What is the InChIKey of (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is VMDRDKVZYQURGZ-OFNKIYASSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16-19(12-25-13-22(16)18-2-3-18)10-17-4-7-26(8-5-17)24(29)27-9-6-23-20(14-27)11-21(28)15-30-23/h12-13,17-18,20,23H,2-11,14-15H2,1H3/t20-,23+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 411.55 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[(5-cyclopropyl-4-methyl-3-pyridinyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 161336935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).