(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

C34H42N8O7 — CID 131945937

IUPAC(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
SMILESC[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C34H42N8O7/c1-22-33(48)41-13-5-10-28(41)32(47)37-27(19-43)31(46)35-21-34(17-23-6-4-7-24(16-23)49-20-29(44)36-22)11-14-40(15-12-34)30(45)18-42-38-25-8-2-3-9-26(25)39-42/h2-4,6-9,16,22,27-28,43H,5,10-15,17-21H2,1H3,(H,35,46)(H,36,44)(H,37,47)/t22-,27-,28-/m0/s1
InChIKeyRXWMYGXELZPUPL-FAQZDJIUSA-N
MW674.76 g/mol
LogP-0.24
Rot. Bonds3

About (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

(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 (PubChem CID 131945937) has the molecular formula C34H42N8O7 and a molecular weight of 674.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131945937
Molecular FormulaC34H42N8O7
Molecular Weight674.76 g/mol
Exact Mass674.32
IUPAC Name(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
SMILESC[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C34H42N8O7/c1-22-33(48)41-13-5-10-28(41)32(47)37-27(19-43)31(46)35-21-34(17-23-6-4-7-24(16-23)49-20-29(44)36-22)11-14-40(15-12-34)30(45)18-42-38-25-8-2-3-9-26(25)39-42/h2-4,6-9,16,22,27-28,43H,5,10-15,17-21H2,1H3,(H,35,46)(H,36,44)(H,37,47)/t22-,27-,28-/m0/s1
InChIKeyRXWMYGXELZPUPL-FAQZDJIUSA-N
XLogP-0.24
TPSA188.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.76
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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,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'-(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
(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-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
(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
(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
(3R,6S,9S,12R)-16-[2-(benzotriazol-2-yl)acetyl]-3-benzyl-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131938055
(6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-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 131947324
(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
1'-[2-(benzotriazol-2-yl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133067865

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is RXWMYGXELZPUPL-FAQZDJIUSA-N. The full InChI is InChI=1S/C34H42N8O7/c1-22-33(48)41-13-5-10-28(41)32(47)37-27(19-43)31(46)35-21-34(17-23-6-4-7-24(16-23)49-20-29(44)36-22)11-14-40(15-12-34)30(45)18-42-38-25-8-2-3-9-26(25)39-42/h2-4,6-9,16,22,27-28,43H,5,10-15,17-21H2,1H3,(H,35,46)(H,36,44)(H,37,47)/t22-,27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 674.76 g/mol, XLogP of -0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131945937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).