(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

C39H48N6O8 — CID 137344033

IUPAC(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCN(C(=O)CCCCc3cccnc3)CC2)Oc2ccc(cc2)OCCNC1=O
InChIInChI=1S/C39H48N6O8/c1-27-35(48)41-20-23-52-30-13-15-31(16-14-30)53-39(17-21-45(22-18-39)34(47)12-6-5-10-29-11-7-19-40-25-29)38(51)44-32(24-28-8-3-2-4-9-28)36(49)43-33(26-46)37(50)42-27/h2-4,7-9,11,13-16,19,25,27,32-33,46H,5-6,10,12,17-18,20-24,26H2,1H3,(H,41,48)(H,42,50)(H,43,49)(H,44,51)/t27-,32+,33-/m0/s1
InChIKeyMEOAHNWIUAEHLN-QFNSIDQPSA-N
MW728.85 g/mol
LogP1.45
Rot. Bonds8

About (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (PubChem CID 137344033) has the molecular formula C39H48N6O8 and a molecular weight of 728.85 g/mol. Its IUPAC name is (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.

Molecular Properties

Compound Name(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
PubChem CID137344033
Molecular FormulaC39H48N6O8
Molecular Weight728.85 g/mol
Exact Mass728.35
IUPAC Name(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCN(C(=O)CCCCc3cccnc3)CC2)Oc2ccc(cc2)OCCNC1=O
InChIInChI=1S/C39H48N6O8/c1-27-35(48)41-20-23-52-30-13-15-31(16-14-30)53-39(17-21-45(22-18-39)34(47)12-6-5-10-29-11-7-19-40-25-29)38(51)44-32(24-28-8-3-2-4-9-28)36(49)43-33(26-46)37(50)42-27/h2-4,7-9,11,13-16,19,25,27,32-33,46H,5-6,10,12,17-18,20-24,26H2,1H3,(H,41,48)(H,42,50)(H,43,49)(H,44,51)/t27-,32+,33-/m0/s1
InChIKeyMEOAHNWIUAEHLN-QFNSIDQPSA-N
XLogP1.45
TPSA188.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.85
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone with MolForge

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Related Compounds

(6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137337630
(6S,9S,12S)-9-benzyl-1'-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137344476
(6S,9S,12S)-9-benzyl-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone;hydrochloride
CID 154920234
(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-(pyridine-2-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137336874
2-[(6R,9R,12S)-12-benzyl-6-methyl-4,7,10,13-tetraoxo-9-propan-2-ylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-1'-yl]acetamide
CID 137335052
(6S,9S,12S)-9-benzyl-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-6,12-dimethylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137341141
(9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137335258
(9S,12S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-9-methyl-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137335198
1'-(5-pyridin-3-ylpentanoyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164690880
4-methyl-9-(5-pyridin-3-ylpentanoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138382256
8a-ethyl-7-(5-pyridin-3-ylpentanoyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146042630
N-[(4S,7R,13R,16S)-7-benzyl-13-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-10,1'-cyclopropane]-16-yl]-2-pyridin-3-ylacetamide
CID 139599484

Frequently Asked Questions

What is the IUPAC name of (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
The IUPAC name of (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (CID 137344033) is (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.
What is the SMILES notation for (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
The canonical SMILES for (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCN(C(=O)CCCCc3cccnc3)CC2)Oc2ccc(cc2)OCCNC1=O.
What is the InChIKey of (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
The InChIKey is MEOAHNWIUAEHLN-QFNSIDQPSA-N. The full InChI is InChI=1S/C39H48N6O8/c1-27-35(48)41-20-23-52-30-13-15-31(16-14-30)53-39(17-21-45(22-18-39)34(47)12-6-5-10-29-11-7-19-40-25-29)38(51)44-32(24-28-8-3-2-4-9-28)36(49)43-33(26-46)37(50)42-27/h2-4,7-9,11,13-16,19,25,27,32-33,46H,5-6,10,12,17-18,20-24,26H2,1H3,(H,41,48)(H,42,50)(H,43,49)(H,44,51)/t27-,32+,33-/m0/s1.
What are the key properties of (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?
(6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone has a molecular weight of 728.85 g/mol, XLogP of 1.45, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12S)-6-benzyl-9-(hydroxymethyl)-12-methyl-1'-(5-pyridin-3-ylpentanoyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is sourced from PubChem (CID 137344033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).