N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide

C33H38ClN7O4 — CID 178083265

IUPACN-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide
SMILESCOc1ccc(CN2CCCc3c(Cl)nc4c(ncn4C(=O)N[C@@H]4CC[C@H]4OCc4cc(N)cc(N5CCOCC5)c4)c32)cc1
InChIInChI=1S/C33H38ClN7O4/c1-43-25-6-4-21(5-7-25)18-40-10-2-3-26-30(40)29-32(38-31(26)34)41(20-36-29)33(42)37-27-8-9-28(27)45-19-22-15-23(35)17-24(16-22)39-11-13-44-14-12-39/h4-7,15-17,20,27-28H,2-3,8-14,18-19,35H2,1H3,(H,37,42)/t27-,28-/m1/s1
InChIKeyMDBNUWANMRLHCN-VSGBNLITSA-N
MW632.17 g/mol
LogP4.77
Rot. Bonds8

About N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide

N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide (PubChem CID 178083265) has the molecular formula C33H38ClN7O4 and a molecular weight of 632.17 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide
PubChem CID178083265
Molecular FormulaC33H38ClN7O4
Molecular Weight632.17 g/mol
Exact Mass631.27
IUPAC NameN-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide
SMILESCOc1ccc(CN2CCCc3c(Cl)nc4c(ncn4C(=O)N[C@@H]4CC[C@H]4OCc4cc(N)cc(N5CCOCC5)c4)c32)cc1
InChIInChI=1S/C33H38ClN7O4/c1-43-25-6-4-21(5-7-25)18-40-10-2-3-26-30(40)29-32(38-31(26)34)41(20-36-29)33(42)37-27-8-9-28(27)45-19-22-15-23(35)17-24(16-22)39-11-13-44-14-12-39/h4-7,15-17,20,27-28H,2-3,8-14,18-19,35H2,1H3,(H,37,42)/t27-,28-/m1/s1
InChIKeyMDBNUWANMRLHCN-VSGBNLITSA-N
XLogP4.77
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.17
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide (CID 178083265) is N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide is COc1ccc(CN2CCCc3c(Cl)nc4c(ncn4C(=O)N[C@@H]4CC[C@H]4OCc4cc(N)cc(N5CCOCC5)c4)c32)cc1.
What is the InChIKey of N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide?
The InChIKey is MDBNUWANMRLHCN-VSGBNLITSA-N. The full InChI is InChI=1S/C33H38ClN7O4/c1-43-25-6-4-21(5-7-25)18-40-10-2-3-26-30(40)29-32(38-31(26)34)41(20-36-29)33(42)37-27-8-9-28(27)45-19-22-15-23(35)17-24(16-22)39-11-13-44-14-12-39/h4-7,15-17,20,27-28H,2-3,8-14,18-19,35H2,1H3,(H,37,42)/t27-,28-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide?
N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide has a molecular weight of 632.17 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide is sourced from PubChem (CID 178083265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).