(1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C24H31ClN8O3 — CID 176940767

About (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940767) has the molecular formula C24H31ClN8O3 and a molecular weight of 515.02 g/mol. Its IUPAC name is (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176940767
• Molecular Formula: C24H31ClN8O3
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.22
• IUPAC Name: (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: C/N=C/N=C(\N)c1cc(NC(=O)N2[C@@H]3C[C@H](C)C[C@@]2(c2nnc(CN4CCOCC4)o2)C3)ccc1Cl
• InChI: InChI=1S/C24H31ClN8O3/c1-15-9-17-12-24(11-15,22-31-30-20(36-22)13-32-5-7-35-8-6-32)33(17)23(34)29-16-3-4-19(25)18(10-16)21(26)28-14-27-2/h3-4,10,14-15,17H,5-9,11-13H2,1-2H3,(H,29,34)(H2,26,27,28)/t15-,17+,24-/m0/s1
• InChIKey: PBTKPCSPYNPMSW-ICKUNSISSA-N
• XLogP: 2.85
• TPSA: 134.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940767) is (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is C/N=C/N=C(\N)c1cc(NC(=O)N2[C@@H]3C[C@H](C)C[C@@]2(c2nnc(CN4CCOCC4)o2)C3)ccc1Cl.

What is the InChIKey of (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is PBTKPCSPYNPMSW-ICKUNSISSA-N. The full InChI is InChI=1S/C24H31ClN8O3/c1-15-9-17-12-24(11-15,22-31-30-20(36-22)13-32-5-7-35-8-6-32)33(17)23(34)29-16-3-4-19(25)18(10-16)21(26)28-14-27-2/h3-4,10,14-15,17H,5-9,11-13H2,1-2H3,(H,29,34)(H2,26,27,28)/t15-,17+,24-/m0/s1.

What are the key properties of (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 515.02 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-[4-chloro-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3-methyl-1-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).