tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate

C29H34N2O7 — CID 71534013

About tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate

tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate (PubChem CID 71534013) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate
• PubChem CID: 71534013
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate
• SMILES: COc1cc2c(cc1OC)c1ccn(CCCNC(=O)OC(C)(C)C)c(=O)c1c1cc(OC)c(OC)cc21
• InChI: InChI=1S/C29H34N2O7/c1-29(2,3)38-28(33)30-10-8-11-31-12-9-17-18-13-22(34-4)23(35-5)14-19(18)20-15-24(36-6)25(37-7)16-21(20)26(17)27(31)32/h9,12-16H,8,10-11H2,1-7H3,(H,30,33)
• InChIKey: LYMCTODKGSDVMR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate?

The IUPAC name of tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate (CID 71534013) is tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate is COc1cc2c(cc1OC)c1ccn(CCCNC(=O)OC(C)(C)C)c(=O)c1c1cc(OC)c(OC)cc21.

What is the InChIKey of tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate?

The InChIKey is LYMCTODKGSDVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-29(2,3)38-28(33)30-10-8-11-31-12-9-17-18-13-22(34-4)23(35-5)14-19(18)20-15-24(36-6)25(37-7)16-21(20)26(17)27(31)32/h9,12-16H,8,10-11H2,1-7H3,(H,30,33).

What are the key properties of tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate?

tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate has a molecular weight of 522.60 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(6,7,10,11-tetramethoxy-1-oxophenanthro[9,10-c]pyridin-2-yl)propyl]carbamate is sourced from PubChem (CID 71534013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).