[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate

C23H26ClN5O3 — CID 175150047

IUPAC[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
SMILESCC1(C)Cc2c(C#N)cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](OC(N)=O)C4)ncc3Cl)n2C1
InChIInChI=1S/C23H26ClN5O3/c1-23(2)9-19-14(10-25)7-18(29(19)12-23)16-8-20(27-11-17(16)24)28-21(30)13-4-3-5-15(6-13)32-22(26)31/h7-8,11,13,15H,3-6,9,12H2,1-2H3,(H2,26,31)(H,27,28,30)/t13-,15+/m0/s1
InChIKeyHNTXHXDKYMZODE-DZGCQCFKSA-N
MW455.95 g/mol
LogP4.25
Rot. Bonds4

About [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate

[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate (PubChem CID 175150047) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
PubChem CID175150047
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
SMILESCC1(C)Cc2c(C#N)cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](OC(N)=O)C4)ncc3Cl)n2C1
InChIInChI=1S/C23H26ClN5O3/c1-23(2)9-19-14(10-25)7-18(29(19)12-23)16-8-20(27-11-17(16)24)28-21(30)13-4-3-5-15(6-13)32-22(26)31/h7-8,11,13,15H,3-6,9,12H2,1-2H3,(H2,26,31)(H,27,28,30)/t13-,15+/m0/s1
InChIKeyHNTXHXDKYMZODE-DZGCQCFKSA-N
XLogP4.25
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
The IUPAC name of [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate (CID 175150047) is [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate.
What is the SMILES notation for [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
The canonical SMILES for [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate is CC1(C)Cc2c(C#N)cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](OC(N)=O)C4)ncc3Cl)n2C1.
What is the InChIKey of [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
The InChIKey is HNTXHXDKYMZODE-DZGCQCFKSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-23(2)9-19-14(10-25)7-18(29(19)12-23)16-8-20(27-11-17(16)24)28-21(30)13-4-3-5-15(6-13)32-22(26)31/h7-8,11,13,15H,3-6,9,12H2,1-2H3,(H2,26,31)(H,27,28,30)/t13-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate has a molecular weight of 455.95 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate is sourced from PubChem (CID 175150047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).