tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate

C47H49ClN6O7 — CID 166515421

About tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 166515421) has the molecular formula C47H49ClN6O7 and a molecular weight of 845.40 g/mol. Its IUPAC name is tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 166515421
• Molecular Formula: C47H49ClN6O7
• Molecular Weight: 845.40 g/mol
• Exact Mass: 844.34
• IUPAC Name: tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-c2ccn3c(=O)c(CN(CCO)C(=O)OC(C)(C)C)cnc3c2)c1C
• InChI: InChI=1S/C47H49ClN6O7/c1-30-35(29-60-43-21-42(36(19-41(43)48)25-50-13-16-55)59-28-33-18-32(22-49)23-51-24-33)8-6-10-39(30)40-11-7-9-38(31(40)2)34-12-14-54-44(20-34)52-26-37(45(54)57)27-53(15-17-56)46(58)61-47(3,4)5/h6-12,14,18-21,23-24,26,50,55-56H,13,15-17,25,27-29H2,1-5H3
• InChIKey: SGLFYPFAEJZCPK-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 171.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.40
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate (CID 166515421) is tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-c2ccn3c(=O)c(CN(CCO)C(=O)OC(C)(C)C)cnc3c2)c1C.

What is the InChIKey of tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is SGLFYPFAEJZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClN6O7/c1-30-35(29-60-43-21-42(36(19-41(43)48)25-50-13-16-55)59-28-33-18-32(22-49)23-51-24-33)8-6-10-39(30)40-11-7-9-38(31(40)2)34-12-14-54-44(20-34)52-26-37(45(54)57)27-53(15-17-56)46(58)61-47(3,4)5/h6-12,14,18-21,23-24,26,50,55-56H,13,15-17,25,27-29H2,1-5H3.

What are the key properties of tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate?

tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 845.40 g/mol, XLogP of 7.53, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[8-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 166515421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).