2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile

C27H33N3O4 — CID 89088404

IUPAC2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCOc1cc(C(=O)N2CCC3(CC2)CN(CC#N)CC(c2ccccc2)O3)ccc1C(C)(C)O
InChIInChI=1S/C27H33N3O4/c1-26(2,32)22-10-9-21(17-23(22)33-3)25(31)30-14-11-27(12-15-30)19-29(16-13-28)18-24(34-27)20-7-5-4-6-8-20/h4-10,17,24,32H,11-12,14-16,18-19H2,1-3H3
InChIKeyBUUXSBUMMZSBTD-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.49
Rot. Bonds5

About 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile

2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile (PubChem CID 89088404) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile
PubChem CID89088404
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCOc1cc(C(=O)N2CCC3(CC2)CN(CC#N)CC(c2ccccc2)O3)ccc1C(C)(C)O
InChIInChI=1S/C27H33N3O4/c1-26(2,32)22-10-9-21(17-23(22)33-3)25(31)30-14-11-27(12-15-30)19-29(16-13-28)18-24(34-27)20-7-5-4-6-8-20/h4-10,17,24,32H,11-12,14-16,18-19H2,1-3H3
InChIKeyBUUXSBUMMZSBTD-UHFFFAOYSA-N
XLogP3.49
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile?
The IUPAC name of 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile (CID 89088404) is 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile.
What is the SMILES notation for 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile?
The canonical SMILES for 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile is COc1cc(C(=O)N2CCC3(CC2)CN(CC#N)CC(c2ccccc2)O3)ccc1C(C)(C)O.
What is the InChIKey of 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile?
The InChIKey is BUUXSBUMMZSBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-26(2,32)22-10-9-21(17-23(22)33-3)25(31)30-14-11-27(12-15-30)19-29(16-13-28)18-24(34-27)20-7-5-4-6-8-20/h4-10,17,24,32H,11-12,14-16,18-19H2,1-3H3.
What are the key properties of 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile?
2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile has a molecular weight of 463.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile is sourced from PubChem (CID 89088404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).