(4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide

C18H18N4O3 — CID 58530105

IUPAC(4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide
SMILESO=C(Nc1ccncc1)[C@@H]1C[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H18N4O3/c23-17(20-14-6-8-19-9-7-14)16-10-15-11-21(16)18(24)22(15)25-12-13-4-2-1-3-5-13/h1-9,15-16H,10-12H2,(H,19,20,23)/t15-,16-/m0/s1
InChIKeyYQRAHGDSFZBXOV-HOTGVXAUSA-N
MW338.37 g/mol
LogP2.03
Rot. Bonds5

About (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide

(4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide (PubChem CID 58530105) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide
PubChem CID58530105
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide
SMILESO=C(Nc1ccncc1)[C@@H]1C[C@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H18N4O3/c23-17(20-14-6-8-19-9-7-14)16-10-15-11-21(16)18(24)22(15)25-12-13-4-2-1-3-5-13/h1-9,15-16H,10-12H2,(H,19,20,23)/t15-,16-/m0/s1
InChIKeyYQRAHGDSFZBXOV-HOTGVXAUSA-N
XLogP2.03
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide?
The IUPAC name of (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide (CID 58530105) is (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide.
What is the SMILES notation for (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide?
The canonical SMILES for (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide is O=C(Nc1ccncc1)[C@@H]1C[C@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide?
The InChIKey is YQRAHGDSFZBXOV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17(20-14-6-8-19-9-7-14)16-10-15-11-21(16)18(24)22(15)25-12-13-4-2-1-3-5-13/h1-9,15-16H,10-12H2,(H,19,20,23)/t15-,16-/m0/s1.
What are the key properties of (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide?
(4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide is sourced from PubChem (CID 58530105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).