1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

C30H38N6O3 — CID 110066213

IUPAC1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESO=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1ccc(N3CCOCC3)cc1)CC2
InChIInChI=1S/C30H38N6O3/c37-29-30(10-3-13-36-22-26(32-33-36)23-39-28-5-2-1-4-25(28)20-31-29)11-14-34(15-12-30)21-24-6-8-27(9-7-24)35-16-18-38-19-17-35/h1-2,4-9,22H,3,10-21,23H2,(H,31,37)
InChIKeyAUXHIJJJOWZSJE-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.39
Rot. Bonds3

About 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one

1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (PubChem CID 110066213) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
PubChem CID110066213
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
SMILESO=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1ccc(N3CCOCC3)cc1)CC2
InChIInChI=1S/C30H38N6O3/c37-29-30(10-3-13-36-22-26(32-33-36)23-39-28-5-2-1-4-25(28)20-31-29)11-14-34(15-12-30)21-24-6-8-27(9-7-24)35-16-18-38-19-17-35/h1-2,4-9,22H,3,10-21,23H2,(H,31,37)
InChIKeyAUXHIJJJOWZSJE-UHFFFAOYSA-N
XLogP3.39
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The IUPAC name of 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one (CID 110066213) is 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The canonical SMILES for 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is O=C1NCc2ccccc2OCc2cn(nn2)CCCC12CCN(Cc1ccc(N3CCOCC3)cc1)CC2.
What is the InChIKey of 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
The InChIKey is AUXHIJJJOWZSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c37-29-30(10-3-13-36-22-26(32-33-36)23-39-28-5-2-1-4-25(28)20-31-29)11-14-34(15-12-30)21-24-6-8-27(9-7-24)35-16-18-38-19-17-35/h1-2,4-9,22H,3,10-21,23H2,(H,31,37).
What are the key properties of 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one?
1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one has a molecular weight of 530.67 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-morpholin-4-ylphenyl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one is sourced from PubChem (CID 110066213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).