methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate

C33H35N3O3 — CID 126718528

IUPACmethyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C3CCCCC3)nccc2c1
InChIInChI=1S/C33H35N3O3/c1-35(2)29-16-13-25(14-17-29)24-11-9-23(10-12-24)22-36(32(37)26-7-5-4-6-8-26)31-30-18-15-28(33(38)39-3)21-27(30)19-20-34-31/h9-21,26H,4-8,22H2,1-3H3
InChIKeyDNXOYQWPBZSFTP-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.87
Rot. Bonds7

About methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate

methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718528) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718528
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Namemethyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C3CCCCC3)nccc2c1
InChIInChI=1S/C33H35N3O3/c1-35(2)29-16-13-25(14-17-29)24-11-9-23(10-12-24)22-36(32(37)26-7-5-4-6-8-26)31-30-18-15-28(33(38)39-3)21-27(30)19-20-34-31/h9-21,26H,4-8,22H2,1-3H3
InChIKeyDNXOYQWPBZSFTP-UHFFFAOYSA-N
XLogP6.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718528) is methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)C3CCCCC3)nccc2c1.
What is the InChIKey of methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is DNXOYQWPBZSFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-35(2)29-16-13-25(14-17-29)24-11-9-23(10-12-24)22-36(32(37)26-7-5-4-6-8-26)31-30-18-15-28(33(38)39-3)21-27(30)19-20-34-31/h9-21,26H,4-8,22H2,1-3H3.
What are the key properties of methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).