(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C19H22N4O2 — CID 98780019

IUPAC(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]1O2
InChIInChI=1S/C19H22N4O2/c24-19(22-10-14-3-1-5-20-8-14)17-7-16-12-23(13-18(17)25-16)11-15-4-2-6-21-9-15/h1-6,8-9,16-18H,7,10-13H2,(H,22,24)/t16-,17+,18+/m0/s1
InChIKeySRGMSWYQTUKVBJ-RCCFBDPRSA-N
MW338.41 g/mol
LogP1.38
Rot. Bonds5

About (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98780019) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98780019
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]1O2
InChIInChI=1S/C19H22N4O2/c24-19(22-10-14-3-1-5-20-8-14)17-7-16-12-23(13-18(17)25-16)11-15-4-2-6-21-9-15/h1-6,8-9,16-18H,7,10-13H2,(H,22,24)/t16-,17+,18+/m0/s1
InChIKeySRGMSWYQTUKVBJ-RCCFBDPRSA-N
XLogP1.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R,6S)-3-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155563671
3-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131663587
(1S,5S,6R)-3-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780052
(1R,5S,6R)-3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124790206
3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131645815
N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131662584
N,N-dimethyl-3-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131652663
(1S,5R,6R)-N-benzyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143196
N-(pyridin-3-ylmethyl)-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155843544
(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133142629
(1R,5S,6S)-3-[(3-methylphenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155900958
(1S,5R,6R)-N-benzyl-3-ethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140006

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 98780019) is (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]1O2.
What is the InChIKey of (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is SRGMSWYQTUKVBJ-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-19(22-10-14-3-1-5-20-8-14)17-7-16-12-23(13-18(17)25-16)11-15-4-2-6-21-9-15/h1-6,8-9,16-18H,7,10-13H2,(H,22,24)/t16-,17+,18+/m0/s1.
What are the key properties of (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-N,3-bis(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98780019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).