tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide

C39H47ClN6O4 — CID 171066357

IUPACtert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide
SMILESCc1ccc2c(c1)nc(NCCNCCCCN(Cc1ccc(-c3ccccc3CO)c(Cl)c1)C(=O)OC(C)(C)C)c1ccncc12.NC=O
InChIInChI=1S/C38H44ClN5O3.CH3NO/c1-26-11-13-31-33-23-41-17-15-32(33)36(43-35(31)21-26)42-19-18-40-16-7-8-20-44(37(46)47-38(2,3)4)24-27-12-14-30(34(39)22-27)29-10-6-5-9-28(29)25-45;2-1-3/h5-6,9-15,17,21-23,40,45H,7-8,16,18-20,24-25H2,1-4H3,(H,42,43);1H,(H2,2,3)
InChIKeyKMPIUOJMOFPHLU-UHFFFAOYSA-N
MW699.30 g/mol
LogP7.22
Rot. Bonds13

About tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide

tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide (PubChem CID 171066357) has the molecular formula C39H47ClN6O4 and a molecular weight of 699.30 g/mol. Its IUPAC name is tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide.

Molecular Properties

Compound Nametert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide
PubChem CID171066357
Molecular FormulaC39H47ClN6O4
Molecular Weight699.30 g/mol
Exact Mass698.33
IUPAC Nametert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide
SMILESCc1ccc2c(c1)nc(NCCNCCCCN(Cc1ccc(-c3ccccc3CO)c(Cl)c1)C(=O)OC(C)(C)C)c1ccncc12.NC=O
InChIInChI=1S/C38H44ClN5O3.CH3NO/c1-26-11-13-31-33-23-41-17-15-32(33)36(43-35(31)21-26)42-19-18-40-16-7-8-20-44(37(46)47-38(2,3)4)24-27-12-14-30(34(39)22-27)29-10-6-5-9-28(29)25-45;2-1-3/h5-6,9-15,17,21-23,40,45H,7-8,16,18-20,24-25H2,1-4H3,(H,42,43);1H,(H2,2,3)
InChIKeyKMPIUOJMOFPHLU-UHFFFAOYSA-N
XLogP7.22
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.30
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide?
The IUPAC name of tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide (CID 171066357) is tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide.
What is the SMILES notation for tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide?
The canonical SMILES for tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide is Cc1ccc2c(c1)nc(NCCNCCCCN(Cc1ccc(-c3ccccc3CO)c(Cl)c1)C(=O)OC(C)(C)C)c1ccncc12.NC=O.
What is the InChIKey of tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide?
The InChIKey is KMPIUOJMOFPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN5O3.CH3NO/c1-26-11-13-31-33-23-41-17-15-32(33)36(43-35(31)21-26)42-19-18-40-16-7-8-20-44(37(46)47-38(2,3)4)24-27-12-14-30(34(39)22-27)29-10-6-5-9-28(29)25-45;2-1-3/h5-6,9-15,17,21-23,40,45H,7-8,16,18-20,24-25H2,1-4H3,(H,42,43);1H,(H2,2,3).
What are the key properties of tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide?
tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide has a molecular weight of 699.30 g/mol, XLogP of 7.22, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[4-[2-[(8-methylbenzo[c][2,6]naphthyridin-5-yl)amino]ethylamino]butyl]carbamate;formamide is sourced from PubChem (CID 171066357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).