tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C30H39N5O5 — CID 78324722

About tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 78324722) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 78324722
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: CNC(=O)N1N=C(c2ccc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
• InChI: InChI=1S/C30H39N5O5/c1-19-12-21-13-24(38-6)25(39-7)14-23(21)26(32-35(19)27(36)31-5)20-8-10-22(11-9-20)33-15-30(16-33)17-34(18-30)28(37)40-29(2,3)4/h8-11,13-14,19H,12,15-18H2,1-7H3,(H,31,36)/t19-/m0/s1
• InChIKey: CSAOBLZRWFXRDM-IBGZPJMESA-N
• XLogP: 4.10
• TPSA: 95.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 78324722) is tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CNC(=O)N1N=C(c2ccc(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C.

What is the InChIKey of tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is CSAOBLZRWFXRDM-IBGZPJMESA-N. The full InChI is InChI=1S/C30H39N5O5/c1-19-12-21-13-24(38-6)25(39-7)14-23(21)26(32-35(19)27(36)31-5)20-8-10-22(11-9-20)33-15-30(16-33)17-34(18-30)28(37)40-29(2,3)4/h8-11,13-14,19H,12,15-18H2,1-7H3,(H,31,36)/t19-/m0/s1.

What are the key properties of tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 78324722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).