(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

C34H48N6O6 — CID 131930955

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(Cc3ccccn3)CC2)CNC1=O
InChIInChI=1S/C34H48N6O6/c1-22(2)29-32(44)36-21-34(12-15-40(16-13-34)19-26-10-6-7-14-35-26)18-25-9-8-11-27(17-25)46-20-28(42)37-30(24(4)41)33(45)39(5)23(3)31(43)38-29/h6-11,14,17,22-24,29-30,41H,12-13,15-16,18-21H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t23-,24+,29+,30-/m0/s1
InChIKeyJWRILISFLPDDEF-JPBZRQQJSA-N
MW636.79 g/mol
LogP1.27
Rot. Bonds4

About (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

(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 (PubChem CID 131930955) has the molecular formula C34H48N6O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131930955
Molecular FormulaC34H48N6O6
Molecular Weight636.79 g/mol
Exact Mass636.36
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(Cc3ccccn3)CC2)CNC1=O
InChIInChI=1S/C34H48N6O6/c1-22(2)29-32(44)36-21-34(12-15-40(16-13-34)19-26-10-6-7-14-35-26)18-25-9-8-11-27(17-25)46-20-28(42)37-30(24(4)41)33(45)39(5)23(3)31(43)38-29/h6-11,14,17,22-24,29-30,41H,12-13,15-16,18-21H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t23-,24+,29+,30-/m0/s1
InChIKeyJWRILISFLPDDEF-JPBZRQQJSA-N
XLogP1.27
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135117823
(3R)-3-methyl-1'-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 133073530
(7S,9aR)-7-propan-2-yl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854000
3-butan-2-yl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962427
N,N-dimethyl-2-[3-(pyridin-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 97451304
1'-(pyridin-2-ylmethyl)spiro[3,5-dihydro-2H-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97361143
(4R)-2-ethyl-4-phenyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97144161
3-(oxan-4-yl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97450333

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(Cc3ccccn3)CC2)CNC1=O.
What is the InChIKey of (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?
The InChIKey is JWRILISFLPDDEF-JPBZRQQJSA-N. The full InChI is InChI=1S/C34H48N6O6/c1-22(2)29-32(44)36-21-34(12-15-40(16-13-34)19-26-10-6-7-14-35-26)18-25-9-8-11-27(17-25)46-20-28(42)37-30(24(4)41)33(45)39(5)23(3)31(43)38-29/h6-11,14,17,22-24,29-30,41H,12-13,15-16,18-21H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t23-,24+,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 636.79 g/mol, XLogP of 1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131930955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).