(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C30H38ClN3O4 — CID 133071454

IUPAC(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC2)C(=O)N1
InChIInChI=1S/C30H38ClN3O4/c1-22-21-38-27-8-3-2-6-23(27)7-4-5-11-30(29(36)32-22)12-14-34(15-13-30)28(35)24-9-10-25(31)26(20-24)33-16-18-37-19-17-33/h2-3,6,8-10,20,22H,4-5,7,11-19,21H2,1H3,(H,32,36)/t22-/m1/s1
InChIKeyUYQMRCMSOMNJTB-JOCHJYFZSA-N
MW540.10 g/mol
LogP4.71
Rot. Bonds2

About (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133071454) has the molecular formula C30H38ClN3O4 and a molecular weight of 540.10 g/mol. Its IUPAC name is (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID133071454
Molecular FormulaC30H38ClN3O4
Molecular Weight540.10 g/mol
Exact Mass539.26
IUPAC Name(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC2)C(=O)N1
InChIInChI=1S/C30H38ClN3O4/c1-22-21-38-27-8-3-2-6-23(27)7-4-5-11-30(29(36)32-22)12-14-34(15-13-30)28(35)24-9-10-25(31)26(20-24)33-16-18-37-19-17-33/h2-3,6,8-10,20,22H,4-5,7,11-19,21H2,1H3,(H,32,36)/t22-/m1/s1
InChIKeyUYQMRCMSOMNJTB-JOCHJYFZSA-N
XLogP4.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.10
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

(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
(4R)-4-methyl-1'-(3-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067868
(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067901
(4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066936
(4R)-4-methyl-1'-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067909
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854
(4R)-1'-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133065996
(4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071296
(4R)-1'-(cyclopropylmethyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065674
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
(4S)-4-methyl-1'-[2-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068252
(4R)-4-methyl-1'-(4-methyl-3-pyrazol-1-ylbenzoyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133069916

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133071454) is (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CC2)C(=O)N1.
What is the InChIKey of (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is UYQMRCMSOMNJTB-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38ClN3O4/c1-22-21-38-27-8-3-2-6-23(27)7-4-5-11-30(29(36)32-22)12-14-34(15-13-30)28(35)24-9-10-25(31)26(20-24)33-16-18-37-19-17-33/h2-3,6,8-10,20,22H,4-5,7,11-19,21H2,1H3,(H,32,36)/t22-/m1/s1.
What are the key properties of (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 540.10 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133071454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).