4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H31N5O4S — CID 72549376

IUPAC4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)N3CCN(c4ccc5cnccc5c4)CC3)CC2)CN1C1CC1
InChIInChI=1S/C24H31N5O4S/c30-23-17-33-24(18-29(23)21-3-4-21)6-9-27(10-7-24)34(31,32)28-13-11-26(12-14-28)22-2-1-20-16-25-8-5-19(20)15-22/h1-2,5,8,15-16,21H,3-4,6-7,9-14,17-18H2
InChIKeyUSXUIIJFSQQIFG-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.46
Rot. Bonds4

About 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72549376) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID72549376
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)N3CCN(c4ccc5cnccc5c4)CC3)CC2)CN1C1CC1
InChIInChI=1S/C24H31N5O4S/c30-23-17-33-24(18-29(23)21-3-4-21)6-9-27(10-7-24)34(31,32)28-13-11-26(12-14-28)22-2-1-20-16-25-8-5-19(20)15-22/h1-2,5,8,15-16,21H,3-4,6-7,9-14,17-18H2
InChIKeyUSXUIIJFSQQIFG-UHFFFAOYSA-N
XLogP1.46
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Cyclopropyl-9-(4-isoquinolin-5-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 122192508
6-(4-acetylpiperazin-1-yl)-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 164627886
4-Cyclopropyl-9-[2-(2-fluoro-4-quinolin-7-ylphenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 71270941
(11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72550280
(6S,11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72550281
(6R,11R)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72550501
(6R,11S)-4-cyclopropyl-11-fluoro-9-(4-quinolin-7-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72550502
4-Cyclopropyl-9-[(2-fluoro-4-quinoxalin-6-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720568
4-Cyclopropyl-9-[(2-fluoro-4-quinolin-5-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720569
4-Cyclopropyl-9-[(2-fluoro-4-isoquinolin-6-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720678
4-Cyclopropyl-9-[(2-fluoro-4-isoquinolin-7-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720679
9-[(3-Fluoro-5-quinolin-7-yl-2-pyridinyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72720794

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 72549376) is 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)N3CCN(c4ccc5cnccc5c4)CC3)CC2)CN1C1CC1.
What is the InChIKey of 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is USXUIIJFSQQIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c30-23-17-33-24(18-29(23)21-3-4-21)6-9-27(10-7-24)34(31,32)28-13-11-26(12-14-28)22-2-1-20-16-25-8-5-19(20)15-22/h1-2,5,8,15-16,21H,3-4,6-7,9-14,17-18H2.
What are the key properties of 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 485.61 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-(4-isoquinolin-6-ylpiperazin-1-yl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72549376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).