(7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one

C24H41N3O3 — CID 170235663

IUPAC(7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one
SMILESCOCCC[C@@]1(N(C)C)CCCCN(Cc2ccc(OC)cc2)C(=O)N(C)CCC1
InChIInChI=1S/C24H41N3O3/c1-25(2)24(16-9-19-29-4)14-6-7-18-27(23(28)26(3)17-8-15-24)20-21-10-12-22(30-5)13-11-21/h10-13H,6-9,14-20H2,1-5H3/t24-/m1/s1
InChIKeyOQUHRXRGDDYIEY-XMMPIXPASA-N
MW419.61 g/mol
LogP4.24
Rot. Bonds8

About (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one

(7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one (PubChem CID 170235663) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one.

Molecular Properties

Compound Name(7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one
PubChem CID170235663
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name(7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one
SMILESCOCCC[C@@]1(N(C)C)CCCCN(Cc2ccc(OC)cc2)C(=O)N(C)CCC1
InChIInChI=1S/C24H41N3O3/c1-25(2)24(16-9-19-29-4)14-6-7-18-27(23(28)26(3)17-8-15-24)20-21-10-12-22(30-5)13-11-21/h10-13H,6-9,14-20H2,1-5H3/t24-/m1/s1
InChIKeyOQUHRXRGDDYIEY-XMMPIXPASA-N
XLogP4.24
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-1,3-diazaspiro[4.5]decan-2-one
CID 130200574
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,3-diazinan-2-one
CID 59011747
(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
CID 130251739
3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26135405
2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one
CID 66667563
3-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-1,3-diazaspiro[4.5]decan-2-one
CID 155655261
1-[(4-methoxyphenyl)methyl]-3,3-dipropylpyrrolidin-2-one
CID 142987888
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336787
9-(2-methoxyethyl)-1-(4-methoxyphenyl)sulfonyl-1,9-diazaspiro[4.5]decan-10-one
CID 162635414
8-(dimethylamino)-1-(5-methoxy-2-oxopentyl)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 159230550
(5S)-7-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 97205006

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one?
The IUPAC name of (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one (CID 170235663) is (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one.
What is the SMILES notation for (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one?
The canonical SMILES for (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one is COCCC[C@@]1(N(C)C)CCCCN(Cc2ccc(OC)cc2)C(=O)N(C)CCC1.
What is the InChIKey of (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one?
The InChIKey is OQUHRXRGDDYIEY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H41N3O3/c1-25(2)24(16-9-19-29-4)14-6-7-18-27(23(28)26(3)17-8-15-24)20-21-10-12-22(30-5)13-11-21/h10-13H,6-9,14-20H2,1-5H3/t24-/m1/s1.
What are the key properties of (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one?
(7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one has a molecular weight of 419.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-7-(3-methoxypropyl)-3-methyl-1,3-diazacycloundecan-2-one is sourced from PubChem (CID 170235663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).