[1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H34N4O5 — CID 143520512

IUPAC[1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(NC(=O)OC(C)C)cnc1N1CCCC(OC(=O)N2C3CC[C@@H]2CC(O)C3)C1
InChIInChI=1S/C23H34N4O5/c1-14(2)31-22(29)25-16-9-15(3)21(24-12-16)26-8-4-5-20(13-26)32-23(30)27-17-6-7-18(27)11-19(28)10-17/h9,12,14,17-20,28H,4-8,10-11,13H2,1-3H3,(H,25,29)/t17-,18?,19?,20?/m1/s1
InChIKeyKQYCJCIAYVIQDH-NEYBNPPJSA-N
MW446.55 g/mol
LogP3.44
Rot. Bonds4

About [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 143520512) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID143520512
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name[1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(NC(=O)OC(C)C)cnc1N1CCCC(OC(=O)N2C3CC[C@@H]2CC(O)C3)C1
InChIInChI=1S/C23H34N4O5/c1-14(2)31-22(29)25-16-9-15(3)21(24-12-16)26-8-4-5-20(13-26)32-23(30)27-17-6-7-18(27)11-19(28)10-17/h9,12,14,17-20,28H,4-8,10-11,13H2,1-3H3,(H,25,29)/t17-,18?,19?,20?/m1/s1
InChIKeyKQYCJCIAYVIQDH-NEYBNPPJSA-N
XLogP3.44
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 143520512) is [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(NC(=O)OC(C)C)cnc1N1CCCC(OC(=O)N2C3CC[C@@H]2CC(O)C3)C1.
What is the InChIKey of [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KQYCJCIAYVIQDH-NEYBNPPJSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-14(2)31-22(29)25-16-9-15(3)21(24-12-16)26-8-4-5-20(13-26)32-23(30)27-17-6-7-18(27)11-19(28)10-17/h9,12,14,17-20,28H,4-8,10-11,13H2,1-3H3,(H,25,29)/t17-,18?,19?,20?/m1/s1.
What are the key properties of [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methyl-5-(propan-2-yloxycarbonylamino)-2-pyridinyl]piperidin-3-yl] (5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 143520512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).