7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C35H49N3O4 — CID 133066778

IUPAC7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESCCCOc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)cc1N1CCCC1
InChIInChI=1S/C35H49N3O4/c1-3-24-41-32-16-15-29(26-30(32)37-20-8-9-21-37)34(40)38-22-18-35(19-23-38)17-7-6-12-28-11-4-5-13-31(28)42-25-10-14-33(39)36(2)27-35/h4-5,11,13,15-16,26H,3,6-10,12,14,17-25,27H2,1-2H3
InChIKeyAEZXBVJUXSEDEA-UHFFFAOYSA-N
MW575.79 g/mol
LogP6.34
Rot. Bonds5

About 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 133066778) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

Compound Name7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
PubChem CID133066778
Molecular FormulaC35H49N3O4
Molecular Weight575.79 g/mol
Exact Mass575.37
IUPAC Name7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESCCCOc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)cc1N1CCCC1
InChIInChI=1S/C35H49N3O4/c1-3-24-41-32-16-15-29(26-30(32)37-20-8-9-21-37)34(40)38-22-18-35(19-23-38)17-7-6-12-28-11-4-5-13-31(28)42-25-10-14-33(39)36(2)27-35/h4-5,11,13,15-16,26H,3,6-10,12,14,17-25,27H2,1-2H3
InChIKeyAEZXBVJUXSEDEA-UHFFFAOYSA-N
XLogP6.34
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-butanoyl-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066986
1'-(4-ethylthiadiazole-5-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133071534
7-methyl-1'-(2-phenylacetyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066095
7-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066908
(4R)-1'-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066701
1'-(3-cyclopentylpropanoyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066229
1'-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 110065107
1'-[6-(dimethylamino)-1H-indole-2-carbonyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
CID 133066834
5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771
4-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 110068742
(5-butylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-pyrimidin-5-ylmethanone
CID 110072032
(3R)-3,5-dimethyl-1'-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110063035

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The IUPAC name of 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 133066778) is 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.
What is the SMILES notation for 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The canonical SMILES for 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is CCCOc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)N(C)C3)CC2)cc1N1CCCC1.
What is the InChIKey of 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The InChIKey is AEZXBVJUXSEDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-3-24-41-32-16-15-29(26-30(32)37-20-8-9-21-37)34(40)38-22-18-35(19-23-38)17-7-6-12-28-11-4-5-13-31(28)42-25-10-14-33(39)36(2)27-35/h4-5,11,13,15-16,26H,3,6-10,12,14,17-25,27H2,1-2H3.
What are the key properties of 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 575.79 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1'-(4-propoxy-3-pyrrolidin-1-ylbenzoyl)spiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 133066778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).