tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate

C50H58Cl2N12O6 — CID 178176664

About tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 178176664) has the molecular formula C50H58Cl2N12O6 and a molecular weight of 994.00 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 178176664
• Molecular Formula: C50H58Cl2N12O6
• Molecular Weight: 994.00 g/mol
• Exact Mass: 992.40
• IUPAC Name: tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2ccc(Nc3nc(Cl)c(-c4ccc(-c5nc6ccc(Cl)nc6n5-c5ccc(CN6CCC(NC(=O)OC(C)(C)C)CC6)cc5)c(N)n4)cc3[N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C50H58Cl2N12O6/c1-49(2,3)69-47(65)55-33-19-23-61(24-20-33)28-30-7-11-32(12-8-30)54-44-40(64(67)68)27-37(42(52)60-44)38-16-15-36(43(53)57-38)45-58-39-17-18-41(51)59-46(39)63(45)35-13-9-31(10-14-35)29-62-25-21-34(22-26-62)56-48(66)70-50(4,5)6/h7-18,27,33-34H,19-26,28-29H2,1-6H3,(H2,53,57)(H,54,60)(H,55,65)(H,56,66)
• InChIKey: QBNLNZQLWTWQAY-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 220.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.00
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate (CID 178176664) is tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(Nc3nc(Cl)c(-c4ccc(-c5nc6ccc(Cl)nc6n5-c5ccc(CN6CCC(NC(=O)OC(C)(C)C)CC6)cc5)c(N)n4)cc3[N+](=O)[O-])cc2)CC1.

What is the InChIKey of tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

The InChIKey is QBNLNZQLWTWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58Cl2N12O6/c1-49(2,3)69-47(65)55-33-19-23-61(24-20-33)28-30-7-11-32(12-8-30)54-44-40(64(67)68)27-37(42(52)60-44)38-16-15-36(43(53)57-38)45-58-39-17-18-41(51)59-46(39)63(45)35-13-9-31(10-14-35)29-62-25-21-34(22-26-62)56-48(66)70-50(4,5)6/h7-18,27,33-34H,19-26,28-29H2,1-6H3,(H2,53,57)(H,54,60)(H,55,65)(H,56,66).

What are the key properties of tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 994.00 g/mol, XLogP of 10.06, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[2-[2-amino-6-[2-chloro-6-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]anilino]-5-nitro-3-pyridinyl]-3-pyridinyl]-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 178176664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).