cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide

C25H33ClN4O3 — CID 156779861

About cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 156779861) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide
• PubChem CID: 156779861
• Molecular Formula: C25H33ClN4O3
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.22
• IUPAC Name: cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide
• SMILES: CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc([C@@H](C)O)n4c3CC(C)(C)C4)c(Cl)cn2)C1
• InChI: InChI=1S/C25H33ClN4O3/c1-14(31)21-9-19(22-11-25(3,4)13-30(21)22)18-10-23(27-12-20(18)26)29-24(33)16-6-5-7-17(8-16)28-15(2)32/h9-10,12,14,16-17,31H,5-8,11,13H2,1-4H3,(H,28,32)(H,27,29,33)/t14-,16+,17-/m1/s1
• InChIKey: QSOWBQYZVCSUDQ-HYVNUMGLSA-N
• XLogP: 4.47
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide (CID 156779861) is cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide is CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc([C@@H](C)O)n4c3CC(C)(C)C4)c(Cl)cn2)C1.

What is the InChIKey of cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide?

The InChIKey is QSOWBQYZVCSUDQ-HYVNUMGLSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-14(31)21-9-19(22-11-25(3,4)13-30(21)22)18-10-23(27-12-20(18)26)29-24(33)16-6-5-7-17(8-16)28-15(2)32/h9-10,12,14,16-17,31H,5-8,11,13H2,1-4H3,(H,28,32)(H,27,29,33)/t14-,16+,17-/m1/s1.

What are the key properties of cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide?

cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 473.02 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156779861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).