benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C31H41N5O5 — CID 169115203

About benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 169115203) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 169115203
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: CC1CN(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)CCN1C(=O)C1(C)CC1.c1ccccc1
• InChI: InChI=1S/C25H35N5O5.C6H6/c1-15-14-29(10-11-30(15)22(33)25(5)8-9-25)21(32)20(31)27-17-12-18(16-6-7-16)19(26-13-17)28-23(34)35-24(2,3)4;1-2-4-6-5-3-1/h12-13,15-16H,6-11,14H2,1-5H3,(H,27,31)(H,26,28,34);1-6H
• InChIKey: CHJONHAXIQMSFB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 169115203) is benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is CC1CN(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)CCN1C(=O)C1(C)CC1.c1ccccc1.

What is the InChIKey of benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is CHJONHAXIQMSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5.C6H6/c1-15-14-29(10-11-30(15)22(33)25(5)8-9-25)21(32)20(31)27-17-12-18(16-6-7-16)19(26-13-17)28-23(34)35-24(2,3)4;1-2-4-6-5-3-1/h12-13,15-16H,6-11,14H2,1-5H3,(H,27,31)(H,26,28,34);1-6H.

What are the key properties of benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 563.70 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;tert-butyl N-[3-cyclopropyl-5-[[2-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 169115203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).