N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol

C62H69Cl3N10O8S2 — CID 167632441

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(CNC(=O)c3cc(Cl)c(CCl)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C26H29Cl2N3O5S.C26H26ClN5O2S.C10H14N2O/c1-25(2,3)35-23(33)31(24(34)36-26(4,5)6)21-17-8-7-15(11-16(17)9-10-29-21)14-30-22(32)19-12-18(28)20(13-27)37-19;27-22-14-23(26(33)31-15-17-1-6-21-18(13-17)7-8-30-25(21)28)35-24(22)16-34-20-4-2-19(3-5-20)32-11-9-29-10-12-32;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h7-12H,13-14H2,1-6H3,(H,30,32);1-8,13-14,29H,9-12,15-16H2,(H2,28,30)(H,31,33);1-4,11,13H,5-8H2
InChIKeyNZQFYBDCJPVSMY-UHFFFAOYSA-N
MW1252.79 g/mol
LogP12.55
Rot. Bonds13

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol (PubChem CID 167632441) has the molecular formula C62H69Cl3N10O8S2 and a molecular weight of 1252.79 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol
PubChem CID167632441
Molecular FormulaC62H69Cl3N10O8S2
Molecular Weight1252.79 g/mol
Exact Mass1250.38
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(CNC(=O)c3cc(Cl)c(CCl)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C26H29Cl2N3O5S.C26H26ClN5O2S.C10H14N2O/c1-25(2,3)35-23(33)31(24(34)36-26(4,5)6)21-17-8-7-15(11-16(17)9-10-29-21)14-30-22(32)19-12-18(28)20(13-27)37-19;27-22-14-23(26(33)31-15-17-1-6-21-18(13-17)7-8-30-25(21)28)35-24(22)16-34-20-4-2-19(3-5-20)32-11-9-29-10-12-32;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h7-12H,13-14H2,1-6H3,(H,30,32);1-8,13-14,29H,9-12,15-16H2,(H2,28,30)(H,31,33);1-4,11,13H,5-8H2
InChIKeyNZQFYBDCJPVSMY-UHFFFAOYSA-N
XLogP12.55
TPSA225.84 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.79
LogP ≤ 512.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol with MolForge

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide
CID 156094227
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-piperazin-1-ylphenoxy)thiophen-2-yl]methyl]thiophene-2-carboxamide
CID 163214333
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
CID 167567463
3-(1-Aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
CID 167604496
3-(1-Aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea
CID 167635314
1-[4-[[5-[3-(1-Aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea;methane
CID 167711824
3-(1-Aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one
CID 167604497

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol (CID 167632441) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(CNC(=O)c3cc(Cl)c(CCl)s3)ccc12.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12.Oc1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol?
The InChIKey is NZQFYBDCJPVSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O5S.C26H26ClN5O2S.C10H14N2O/c1-25(2,3)35-23(33)31(24(34)36-26(4,5)6)21-17-8-7-15(11-16(17)9-10-29-21)14-30-22(32)19-12-18(28)20(13-27)37-19;27-22-14-23(26(33)31-15-17-1-6-21-18(13-17)7-8-30-25(21)28)35-24(22)16-34-20-4-2-19(3-5-20)32-11-9-29-10-12-32;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h7-12H,13-14H2,1-6H3,(H,30,32);1-8,13-14,29H,9-12,15-16H2,(H2,28,30)(H,31,33);1-4,11,13H,5-8H2.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol has a molecular weight of 1252.79 g/mol, XLogP of 12.55, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophene-2-carboxamide;tert-butyl N-[6-[[[4-chloro-5-(chloromethyl)thiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-piperazin-1-ylphenol is sourced from PubChem (CID 167632441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).