N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide

C53H42Cl2N8O4 — CID 123880030

About N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide

N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide (PubChem CID 123880030) has the molecular formula C53H42Cl2N8O4 and a molecular weight of 925.88 g/mol. Its IUPAC name is N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide
• PubChem CID: 123880030
• Molecular Formula: C53H42Cl2N8O4
• Molecular Weight: 925.88 g/mol
• Exact Mass: 924.27
• IUPAC Name: N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc2cc(C3CN(CCOc4ccc(C(NC(=O)C(C#N)=Cc5nc(Cl)ccc5Cl)c5ccccc5)cc4)CCO3)cnc2n1)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H42Cl2N8O4/c54-45-22-23-48(55)60-46(45)30-41(32-57)53(65)62-50(37-14-8-3-9-15-37)38-17-20-44(21-18-38)66-26-24-63-25-27-67-47(34-63)42-28-39-16-19-43(59-51(39)58-33-42)29-40(31-56)52(64)61-49(35-10-4-1-5-11-35)36-12-6-2-7-13-36/h1-23,28-30,33,47,49-50H,24-27,34H2,(H,61,64)(H,62,65)
• InChIKey: KUWIERYHKNBGRU-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 166.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.88
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide?

The IUPAC name of N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide (CID 123880030) is N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide.

What is the SMILES notation for N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide?

The canonical SMILES for N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide is N#CC(=Cc1ccc2cc(C3CN(CCOc4ccc(C(NC(=O)C(C#N)=Cc5nc(Cl)ccc5Cl)c5ccccc5)cc4)CCO3)cnc2n1)C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide?

The InChIKey is KUWIERYHKNBGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42Cl2N8O4/c54-45-22-23-48(55)60-46(45)30-41(32-57)53(65)62-50(37-14-8-3-9-15-37)38-17-20-44(21-18-38)66-26-24-63-25-27-67-47(34-63)42-28-39-16-19-43(59-51(39)58-33-42)29-40(31-56)52(64)61-49(35-10-4-1-5-11-35)36-12-6-2-7-13-36/h1-23,28-30,33,47,49-50H,24-27,34H2,(H,61,64)(H,62,65).

What are the key properties of N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide?

N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide has a molecular weight of 925.88 g/mol, XLogP of 9.41, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-2-cyano-3-[6-[4-[2-[4-[[[2-cyano-3-(3,6-dichloro-2-pyridinyl)prop-2-enoyl]amino]-phenylmethyl]phenoxy]ethyl]morpholin-2-yl]-1,8-naphthyridin-2-yl]prop-2-enamide is sourced from PubChem (CID 123880030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).