N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide

C33H36Cl2N6O2 — CID 170697886

About N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide

N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide (PubChem CID 170697886) has the molecular formula C33H36Cl2N6O2 and a molecular weight of 619.60 g/mol. Its IUPAC name is N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide
• PubChem CID: 170697886
• Molecular Formula: C33H36Cl2N6O2
• Molecular Weight: 619.60 g/mol
• Exact Mass: 618.23
• IUPAC Name: N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCNC5)c3Cl)c2Cl)ccc1CNCC(C)NC(C)=O
• InChI: InChI=1S/C33H36Cl2N6O2/c1-20(39-21(2)42)17-37-19-24-10-11-28(40-33(24)43-4)27-7-5-6-25(30(27)34)26-12-13-38-32(31(26)35)22-8-9-23-18-36-14-15-41(3)29(23)16-22/h5-13,16,20,36-37H,14-15,17-19H2,1-4H3,(H,39,42)
• InChIKey: NIDCQESHBZXCGD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide?

The IUPAC name of N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide (CID 170697886) is N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide.

What is the SMILES notation for N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide?

The canonical SMILES for N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)N(C)CCNC5)c3Cl)c2Cl)ccc1CNCC(C)NC(C)=O.

What is the InChIKey of N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide?

The InChIKey is NIDCQESHBZXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N6O2/c1-20(39-21(2)42)17-37-19-24-10-11-28(40-33(24)43-4)27-7-5-6-25(30(27)34)26-12-13-38-32(31(26)35)22-8-9-23-18-36-14-15-41(3)29(23)16-22/h5-13,16,20,36-37H,14-15,17-19H2,1-4H3,(H,39,42).

What are the key properties of N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide?

N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide has a molecular weight of 619.60 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide is sourced from PubChem (CID 170697886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).