(1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid

C19H29N3O3 — CID 137359826

IUPAC(1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCN(C(=O)C1[C@H]2CN(C3C[C@@H]4CC[C@H]3CN4C(=O)O)C[C@@H]12)C1CC1
InChIInChI=1S/C19H29N3O3/c1-2-21(12-5-6-12)18(23)17-14-9-20(10-15(14)17)16-7-13-4-3-11(16)8-22(13)19(24)25/h11-17H,2-10H2,1H3,(H,24,25)/t11-,13-,14-,15+,16?,17?/m0/s1
InChIKeyNZBSZRJUTJHDEO-CCLYXJKSSA-N
MW347.46 g/mol
LogP1.71
Rot. Bonds4

About (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid

(1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 137359826) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID137359826
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCN(C(=O)C1[C@H]2CN(C3C[C@@H]4CC[C@H]3CN4C(=O)O)C[C@@H]12)C1CC1
InChIInChI=1S/C19H29N3O3/c1-2-21(12-5-6-12)18(23)17-14-9-20(10-15(14)17)16-7-13-4-3-11(16)8-22(13)19(24)25/h11-17H,2-10H2,1H3,(H,24,25)/t11-,13-,14-,15+,16?,17?/m0/s1
InChIKeyNZBSZRJUTJHDEO-CCLYXJKSSA-N
XLogP1.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 137359826) is (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid is CCN(C(=O)C1[C@H]2CN(C3C[C@@H]4CC[C@H]3CN4C(=O)O)C[C@@H]12)C1CC1.
What is the InChIKey of (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NZBSZRJUTJHDEO-CCLYXJKSSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-2-21(12-5-6-12)18(23)17-14-9-20(10-15(14)17)16-7-13-4-3-11(16)8-22(13)19(24)25/h11-17H,2-10H2,1H3,(H,24,25)/t11-,13-,14-,15+,16?,17?/m0/s1.
What are the key properties of (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
(1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 137359826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).