tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate

C30H33ClN8O4 — CID 176535455

About tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate

tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate (PubChem CID 176535455) has the molecular formula C30H33ClN8O4 and a molecular weight of 605.10 g/mol. Its IUPAC name is tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate
• PubChem CID: 176535455
• Molecular Formula: C30H33ClN8O4
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.23
• IUPAC Name: tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate
• SMILES: Cc1c(NC(=O)OC(C)(C)C)c(=C=O)nc/c1=c1\cc(Cl)c2c(c1)C=C(Nc1cc3n(n1)CC(=O)N(C(C)C)CC3)NN=2
• InChI: InChI=1S/C30H33ClN8O4/c1-16(2)38-8-7-20-12-25(37-39(20)14-26(38)41)33-24-11-19-9-18(10-22(31)28(19)36-35-24)21-13-32-23(15-40)27(17(21)3)34-29(42)43-30(4,5)6/h9-13,16,35H,7-8,14H2,1-6H3,(H,33,37)(H,34,42)/b21-18+
• InChIKey: YBTIBXLYTSSZKV-DYTRJAOYSA-N
• XLogP: 2.72
• TPSA: 142.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate (CID 176535455) is tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate is Cc1c(NC(=O)OC(C)(C)C)c(=C=O)nc/c1=c1\cc(Cl)c2c(c1)C=C(Nc1cc3n(n1)CC(=O)N(C(C)C)CC3)NN=2.

What is the InChIKey of tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate?

The InChIKey is YBTIBXLYTSSZKV-DYTRJAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O4/c1-16(2)38-8-7-20-12-25(37-39(20)14-26(38)41)33-24-11-19-9-18(10-22(31)28(19)36-35-24)21-13-32-23(15-40)27(17(21)3)34-29(42)43-30(4,5)6/h9-13,16,35H,7-8,14H2,1-6H3,(H,33,37)(H,34,42)/b21-18+.

What are the key properties of tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate?

tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate has a molecular weight of 605.10 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5Z)-5-[8-chloro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2H-cinnolin-6-ylidene]-4-methyl-2-(oxomethylidene)-3-pyridinyl]carbamate is sourced from PubChem (CID 176535455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).