5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine

C44H55FN8O — CID 134516975

IUPAC5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine
SMILESCCN(c1c(F)c(-c2ccc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)nc3OCc3ccccc3)nccc12)C1CCC(N(C)C)CC1
InChIInChI=1S/C44H55FN8O/c1-7-53(35-16-14-34(15-17-35)50(4)5)42-36-19-20-46-43(48-28-39-30(2)25-31(3)49-44(39)54-29-32-11-9-8-10-12-32)38(36)26-37(41(42)45)33-13-18-40(47-27-33)52-23-21-51(6)22-24-52/h8-13,18-20,25-27,34-35H,7,14-17,21-24,28-29H2,1-6H3,(H,46,48)
InChIKeyLFCLFPNKEOQZOG-UHFFFAOYSA-N
MW730.98 g/mol
LogP8.09
Rot. Bonds12

About 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine

5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine (PubChem CID 134516975) has the molecular formula C44H55FN8O and a molecular weight of 730.98 g/mol. Its IUPAC name is 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine
PubChem CID134516975
Molecular FormulaC44H55FN8O
Molecular Weight730.98 g/mol
Exact Mass730.45
IUPAC Name5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine
SMILESCCN(c1c(F)c(-c2ccc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)nc3OCc3ccccc3)nccc12)C1CCC(N(C)C)CC1
InChIInChI=1S/C44H55FN8O/c1-7-53(35-16-14-34(15-17-35)50(4)5)42-36-19-20-46-43(48-28-39-30(2)25-31(3)49-44(39)54-29-32-11-9-8-10-12-32)38(36)26-37(41(42)45)33-13-18-40(47-27-33)52-23-21-51(6)22-24-52/h8-13,18-20,25-27,34-35H,7,14-17,21-24,28-29H2,1-6H3,(H,46,48)
InChIKeyLFCLFPNKEOQZOG-UHFFFAOYSA-N
XLogP8.09
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine?
The IUPAC name of 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine (CID 134516975) is 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine?
The canonical SMILES for 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine is CCN(c1c(F)c(-c2ccc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)nc3OCc3ccccc3)nccc12)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine?
The InChIKey is LFCLFPNKEOQZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55FN8O/c1-7-53(35-16-14-34(15-17-35)50(4)5)42-36-19-20-46-43(48-28-39-30(2)25-31(3)49-44(39)54-29-32-11-9-8-10-12-32)38(36)26-37(41(42)45)33-13-18-40(47-27-33)52-23-21-51(6)22-24-52/h8-13,18-20,25-27,34-35H,7,14-17,21-24,28-29H2,1-6H3,(H,46,48).
What are the key properties of 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine?
5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine has a molecular weight of 730.98 g/mol, XLogP of 8.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(dimethylamino)cyclohexyl]-1-N-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-N-ethyl-6-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 134516975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).