(6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone

C36H45N7O6 — CID 131923681

IUPAC(6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone
SMILESC[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(Cc3cn[nH]c3-c3ccccc3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H45N7O6/c1-24-35(48)43-14-6-11-30(43)34(47)40-29(21-44)33(46)37-23-36(18-25-7-5-10-28(17-25)49-22-31(45)39-24)12-15-42(16-13-36)20-27-19-38-41-32(27)26-8-3-2-4-9-26/h2-5,7-10,17,19,24,29-30,44H,6,11-16,18,20-23H2,1H3,(H,37,46)(H,38,41)(H,39,45)(H,40,47)/t24-,29-,30-/m0/s1
InChIKeyNKWDUOYAYWWATN-YDZBWFOPSA-N
MW671.80 g/mol
LogP1.38
Rot. Bonds4

About (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone

(6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone (PubChem CID 131923681) has the molecular formula C36H45N7O6 and a molecular weight of 671.80 g/mol. Its IUPAC name is (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone.

Molecular Properties

Compound Name(6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone
PubChem CID131923681
Molecular FormulaC36H45N7O6
Molecular Weight671.80 g/mol
Exact Mass671.34
IUPAC Name(6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone
SMILESC[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(Cc3cn[nH]c3-c3ccccc3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H45N7O6/c1-24-35(48)43-14-6-11-30(43)34(47)40-29(21-44)33(46)37-23-36(18-25-7-5-10-28(17-25)49-22-31(45)39-24)12-15-42(16-13-36)20-27-19-38-41-32(27)26-8-3-2-4-9-26/h2-5,7-10,17,19,24,29-30,44H,6,11-16,18,20-23H2,1H3,(H,37,46)(H,38,41)(H,39,45)(H,40,47)/t24-,29-,30-/m0/s1
InChIKeyNKWDUOYAYWWATN-YDZBWFOPSA-N
XLogP1.38
TPSA168.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone with MolForge

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Related Compounds

(6S,12S,15S)-1'-[2-(benzotriazol-2-yl)acetyl]-15-(hydroxymethyl)-6-methylspiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone
CID 131945937
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridin-2-ylmethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
CID 131930955
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-1'-[(4-methylsulfonylphenyl)methyl]-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
CID 131919718
(6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
CID 131910311
(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 163096507
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone
CID 131896137
(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride
CID 171149418
(6S)-13-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-24-methoxy-6,8-dimethyl-2-oxa-5,8,13,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-triene-4,7,18-trione
CID 131925301
(6R,12R,15S,18R)-6-benzyl-15-methyl-18-(6-oxo-2,5,7-triazaspiro[3.4]octane-2-carbonyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
CID 131908151
[4-(3-phenylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 42513645
3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95997491
(6R,12R,15S,18S)-6-benzyl-15-methyl-4,7,13,16-tetraoxo-N-(2-pyridin-3-ylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131920021

Frequently Asked Questions

What is the IUPAC name of (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone?
The IUPAC name of (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone (CID 131923681) is (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone.
What is the SMILES notation for (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone?
The canonical SMILES for (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone is C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(Cc3cn[nH]c3-c3ccccc3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone?
The InChIKey is NKWDUOYAYWWATN-YDZBWFOPSA-N. The full InChI is InChI=1S/C36H45N7O6/c1-24-35(48)43-14-6-11-30(43)34(47)40-29(21-44)33(46)37-23-36(18-25-7-5-10-28(17-25)49-22-31(45)39-24)12-15-42(16-13-36)20-27-19-38-41-32(27)26-8-3-2-4-9-26/h2-5,7-10,17,19,24,29-30,44H,6,11-16,18,20-23H2,1H3,(H,37,46)(H,38,41)(H,39,45)(H,40,47)/t24-,29-,30-/m0/s1.
What are the key properties of (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone?
(6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone has a molecular weight of 671.80 g/mol, XLogP of 1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,15S)-15-(hydroxymethyl)-6-methyl-1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]spiro[2-oxa-5,8,14,17-tetrazatricyclo[19.3.1.08,12]pentacosa-1(24),21(25),22-triene-19,4'-piperidine]-4,7,13,16-tetrone is sourced from PubChem (CID 131923681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).