N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide

C64H58N10O10 — CID 157371535

IUPACN-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1)N(O)C(C)=O.[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C34H31N5O7.C30H27N5O3/c1-21(40)38(43)32(35)24-7-11-28(12-8-24)45-30-17-27(34(42)37-16-15-23-5-3-4-6-26(23)20-37)18-31(19-30)46-29-13-9-25(10-14-29)33(36)39(44)22(2)41;31-28(32)20-5-9-24(10-6-20)37-26-15-23(30(36)35-14-13-19-3-1-2-4-22(19)18-35)16-27(17-26)38-25-11-7-21(8-12-25)29(33)34/h3-14,17-19,35-36,43-44H,15-16,20H2,1-2H3;1-12,15-17H,13-14,18H2,(H3,31,32)(H3,33,34)/b35-32-,36-33-;
InChIKeyBJUYREDOPVBQKC-TZGSSTGGSA-N
MW1127.23 g/mol
LogP10.63
Rot. Bonds14

About N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide

N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide (PubChem CID 157371535) has the molecular formula C64H58N10O10 and a molecular weight of 1127.23 g/mol. Its IUPAC name is N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
PubChem CID157371535
Molecular FormulaC64H58N10O10
Molecular Weight1127.23 g/mol
Exact Mass1126.43
IUPAC NameN-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1)N(O)C(C)=O.[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C34H31N5O7.C30H27N5O3/c1-21(40)38(43)32(35)24-7-11-28(12-8-24)45-30-17-27(34(42)37-16-15-23-5-3-4-6-26(23)20-37)18-31(19-30)46-29-13-9-25(10-14-29)33(36)39(44)22(2)41;31-28(32)20-5-9-24(10-6-20)37-26-15-23(30(36)35-14-13-19-3-1-2-4-22(19)18-35)16-27(17-26)38-25-11-7-21(8-12-25)29(33)34/h3-14,17-19,35-36,43-44H,15-16,20H2,1-2H3;1-12,15-17H,13-14,18H2,(H3,31,32)(H3,33,34)/b35-32-,36-33-;
InChIKeyBJUYREDOPVBQKC-TZGSSTGGSA-N
XLogP10.63
TPSA306.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.23
LogP ≤ 510.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide with MolForge

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Related Compounds

4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 66820910
4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid
CID 141280518
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide
CID 141280420
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211568
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
CID 24699878
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
The IUPAC name of N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide (CID 157371535) is N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide.
What is the SMILES notation for N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
The canonical SMILES for N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide is [H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1)N(O)C(C)=O.[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
The InChIKey is BJUYREDOPVBQKC-TZGSSTGGSA-N. The full InChI is InChI=1S/C34H31N5O7.C30H27N5O3/c1-21(40)38(43)32(35)24-7-11-28(12-8-24)45-30-17-27(34(42)37-16-15-23-5-3-4-6-26(23)20-37)18-31(19-30)46-29-13-9-25(10-14-29)33(36)39(44)22(2)41;31-28(32)20-5-9-24(10-6-20)37-26-15-23(30(36)35-14-13-19-3-1-2-4-22(19)18-35)16-27(17-26)38-25-11-7-21(8-12-25)29(33)34/h3-14,17-19,35-36,43-44H,15-16,20H2,1-2H3;1-12,15-17H,13-14,18H2,(H3,31,32)(H3,33,34)/b35-32-,36-33-;.
What are the key properties of N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide has a molecular weight of 1127.23 g/mol, XLogP of 10.63, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 157371535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).