tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid

C27H27N5O3 — CID 173038168

IUPACtert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(-c2nc3ccnc(C(N)=NO)c3cc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H27N5O3/c1-27(2,3)32(26(33)34)16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-29-24(21)25(28)31-35/h4-15,35H,16H2,1-3H3,(H2,28,31)(H,33,34)
InChIKeyPPSKRUYEJQMSDT-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid

tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid (PubChem CID 173038168) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
PubChem CID173038168
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Nametert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(-c2nc3ccnc(C(N)=NO)c3cc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H27N5O3/c1-27(2,3)32(26(33)34)16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-29-24(21)25(28)31-35/h4-15,35H,16H2,1-3H3,(H2,28,31)(H,33,34)
InChIKeyPPSKRUYEJQMSDT-UHFFFAOYSA-N
XLogP5.34
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)phenyl]-N'-hydroxy-3-phenyl-1,6-naphthyridine-5-carboximidamide;hydrochloride
CID 173038122
2-[4-(aminomethyl)phenyl]-N-methyl-3-phenyl-1,6-naphthyridine-5-carboxamide
CID 53251563
tert-butyl N-[[4-[5-[N-(1-aminoethylidene)carbamimidoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate
CID 91226793
2-[4-(aminomethyl)phenyl]-N-(2-anilinoethyl)-3-phenyl-1,6-naphthyridine-5-carboxamide
CID 53251722
tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
CID 67001931
N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171927235
[4-(3,5-diphenyl-1,6-naphthyridin-2-yl)phenyl]methanamine;dihydrochloride
CID 173038029
[4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 88959334
[4-[3-phenyl-5-(pyridin-2-ylmethylcarbamoyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 140597105
[4-[5-[2-[4-(azaniumylmethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524189
2-[4-(aminomethyl)phenyl]-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1,6-naphthyridine-5-carboxamide
CID 67247399
2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171927240

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid (CID 173038168) is tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(-c2nc3ccnc(C(N)=NO)c3cc2-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
The InChIKey is PPSKRUYEJQMSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-27(2,3)32(26(33)34)16-17-9-11-19(12-10-17)23-20(18-7-5-4-6-8-18)15-21-22(30-23)13-14-29-24(21)25(28)31-35/h4-15,35H,16H2,1-3H3,(H2,28,31)(H,33,34).
What are the key properties of tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid?
tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid has a molecular weight of 469.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[5-(N'-hydroxycarbamimidoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 173038168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).