2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride

C37H46ClN5O2 — CID 90655095

IUPAC2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCCN(C)C)N2c2ccc3ccccc3c2)cc1.Cl
InChIInChI=1S/C37H45N5O2.ClH/c1-40(2)23-11-5-6-12-24-41(3)37-39-34-16-10-9-15-33(34)35(26-36(43)38-27-28-17-21-32(44-4)22-18-28)42(37)31-20-19-29-13-7-8-14-30(29)25-31;/h7-10,13-22,25,35H,5-6,11-12,23-24,26-27H2,1-4H3,(H,38,43);1H
InChIKeyRVKSITSEHHTZCM-UHFFFAOYSA-N
MW628.26 g/mol
LogP7.58
Rot. Bonds13

About 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride

2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride (PubChem CID 90655095) has the molecular formula C37H46ClN5O2 and a molecular weight of 628.26 g/mol. Its IUPAC name is 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
PubChem CID90655095
Molecular FormulaC37H46ClN5O2
Molecular Weight628.26 g/mol
Exact Mass627.33
IUPAC Name2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCCN(C)C)N2c2ccc3ccccc3c2)cc1.Cl
InChIInChI=1S/C37H45N5O2.ClH/c1-40(2)23-11-5-6-12-24-41(3)37-39-34-16-10-9-15-33(34)35(26-36(43)38-27-28-17-21-32(44-4)22-18-28)42(37)31-20-19-29-13-7-8-14-30(29)25-31;/h7-10,13-22,25,35H,5-6,11-12,23-24,26-27H2,1-4H3,(H,38,43);1H
InChIKeyRVKSITSEHHTZCM-UHFFFAOYSA-N
XLogP7.58
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.26
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride (CID 90655095) is 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride is COc1ccc(CNC(=O)CC2c3ccccc3N=C(N(C)CCCCCCN(C)C)N2c2ccc3ccccc3c2)cc1.Cl.
What is the InChIKey of 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride?
The InChIKey is RVKSITSEHHTZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O2.ClH/c1-40(2)23-11-5-6-12-24-41(3)37-39-34-16-10-9-15-33(34)35(26-36(43)38-27-28-17-21-32(44-4)22-18-28)42(37)31-20-19-29-13-7-8-14-30(29)25-31;/h7-10,13-22,25,35H,5-6,11-12,23-24,26-27H2,1-4H3,(H,38,43);1H.
What are the key properties of 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride?
2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride has a molecular weight of 628.26 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(dimethylamino)hexyl-methylamino]-3-naphthalen-2-yl-4H-quinazolin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 90655095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).