4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C26H27N3O4S — CID 122192508

IUPAC4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4cccc5cnccc45)cc3)CC2)CN1C1CC1
InChIInChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)21-6-7-21)11-14-28(15-12-26)34(31,32)22-8-4-19(5-9-22)23-3-1-2-20-16-27-13-10-24(20)23/h1-5,8-10,13,16,21H,6-7,11-12,14-15,17-18H2
InChIKeyVOYGDAVSUIUHRA-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.45
Rot. Bonds4

About 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 122192508) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID122192508
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4cccc5cnccc45)cc3)CC2)CN1C1CC1
InChIInChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)21-6-7-21)11-14-28(15-12-26)34(31,32)22-8-4-19(5-9-22)23-3-1-2-20-16-27-13-10-24(20)23/h1-5,8-10,13,16,21H,6-7,11-12,14-15,17-18H2
InChIKeyVOYGDAVSUIUHRA-UHFFFAOYSA-N
XLogP3.45
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 122192508) is 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4cccc5cnccc45)cc3)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VOYGDAVSUIUHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)21-6-7-21)11-14-28(15-12-26)34(31,32)22-8-4-19(5-9-22)23-3-1-2-20-16-27-13-10-24(20)23/h1-5,8-10,13,16,21H,6-7,11-12,14-15,17-18H2.
What are the key properties of 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 477.59 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 122192508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).