N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide

C22H27N3O4 — CID 165426728

IUPACN-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
SMILESC[C@]1(NC(=O)c2ccccc2)CCOC2(CCN(C(=O)c3cc[nH]c3)CC2)[C@@H]1O
InChIInChI=1S/C22H27N3O4/c1-21(24-18(26)16-5-3-2-4-6-16)10-14-29-22(20(21)28)8-12-25(13-9-22)19(27)17-7-11-23-15-17/h2-7,11,15,20,23,28H,8-10,12-14H2,1H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyOBOWIMIRSCRIQM-RTWAWAEBSA-N
MW397.48 g/mol
LogP1.96
Rot. Bonds3

About N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide

N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide (PubChem CID 165426728) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
PubChem CID165426728
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
SMILESC[C@]1(NC(=O)c2ccccc2)CCOC2(CCN(C(=O)c3cc[nH]c3)CC2)[C@@H]1O
InChIInChI=1S/C22H27N3O4/c1-21(24-18(26)16-5-3-2-4-6-16)10-14-29-22(20(21)28)8-12-25(13-9-22)19(27)17-7-11-23-15-17/h2-7,11,15,20,23,28H,8-10,12-14H2,1H3,(H,24,26)/t20-,21+/m1/s1
InChIKeyOBOWIMIRSCRIQM-RTWAWAEBSA-N
XLogP1.96
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1H-pyrrol-3-yl)methanone
CID 110691096
N-[(4R,5S)-5-hydroxy-4-methyl-9-(thiophene-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methylimidazole-4-carboxamide
CID 135109800
N-[(4R,5S)-5-hydroxy-9-(1H-indazole-3-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137335512
N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165421605
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615
N-[(4S,5R)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135110996
5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131689982
N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide
CID 135093421
N-[(4S,5R)-9-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420489
N-[(4R,5S)-5-hydroxy-9-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135087354
formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-morpholin-4-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 154919234

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide (CID 165426728) is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide.
What is the SMILES notation for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The canonical SMILES for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide is C[C@]1(NC(=O)c2ccccc2)CCOC2(CCN(C(=O)c3cc[nH]c3)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
The InChIKey is OBOWIMIRSCRIQM-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-21(24-18(26)16-5-3-2-4-6-16)10-14-29-22(20(21)28)8-12-25(13-9-22)19(27)17-7-11-23-15-17/h2-7,11,15,20,23,28H,8-10,12-14H2,1H3,(H,24,26)/t20-,21+/m1/s1.
What are the key properties of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide?
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide is sourced from PubChem (CID 165426728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).