N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

C47H53ClN6O12 — CID 177178448

About N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide

N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (PubChem CID 177178448) has the molecular formula C47H53ClN6O12 and a molecular weight of 929.42 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
• PubChem CID: 177178448
• Molecular Formula: C47H53ClN6O12
• Molecular Weight: 929.42 g/mol
• Exact Mass: 928.34
• IUPAC Name: N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide
• SMILES: C=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCOc3ccc(-c4nc5c(cc4Cl)NC(OC4COC6C(O)COC46)N5)cc3)ccc21
• InChI: InChI=1S/C47H53ClN6O12/c1-2-41(57)54-36-6-4-3-5-32(36)33-25-30(9-12-37(33)54)46(58)50-14-17-60-20-22-62-24-23-61-21-19-59-16-13-40(56)49-15-18-63-31-10-7-29(8-11-31)42-34(48)26-35-45(52-42)53-47(51-35)66-39-28-65-43-38(55)27-64-44(39)43/h2-12,25-26,38-39,43-44,47,51,55H,1,13-24,27-28H2,(H,49,56)(H,50,58)(H,52,53)
• InChIKey: DVHKUGBNCQTDKL-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 211.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.42
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide (CID 177178448) is N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is C=CC(=O)n1c2ccccc2c2cc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCOc3ccc(-c4nc5c(cc4Cl)NC(OC4COC6C(O)COC46)N5)cc3)ccc21.

What is the InChIKey of N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?

The InChIKey is DVHKUGBNCQTDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClN6O12/c1-2-41(57)54-36-6-4-3-5-32(36)33-25-30(9-12-37(33)54)46(58)50-14-17-60-20-22-62-24-23-61-21-19-59-16-13-40(56)49-15-18-63-31-10-7-29(8-11-31)42-34(48)26-35-45(52-42)53-47(51-35)66-39-28-65-43-38(55)27-64-44(39)43/h2-12,25-26,38-39,43-44,47,51,55H,1,13-24,27-28H2,(H,49,56)(H,50,58)(H,52,53).

What are the key properties of N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide?

N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide has a molecular weight of 929.42 g/mol, XLogP of 4.38, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[2-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl]phenoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-9-prop-2-enoylcarbazole-3-carboxamide is sourced from PubChem (CID 177178448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).