(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C20H31ClN4O5 — CID 71717885

IUPAC(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCC(=O)CCl)NC1=O
InChIInChI=1S/C20H31ClN4O5/c1-12-17(27)22-13(2)18(28)24-15(8-5-3-4-7-14(26)11-21)20(30)25-10-6-9-16(25)19(29)23-12/h12-13,15-16H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13-,15-,16-/m0/s1
InChIKeyBARUVSYSLJYWLN-SDADXPQNSA-N
MW442.94 g/mol
LogP0.24
Rot. Bonds7

About (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 71717885) has the molecular formula C20H31ClN4O5 and a molecular weight of 442.94 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID71717885
Molecular FormulaC20H31ClN4O5
Molecular Weight442.94 g/mol
Exact Mass442.20
IUPAC Name(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCC(=O)CCl)NC1=O
InChIInChI=1S/C20H31ClN4O5/c1-12-17(27)22-13(2)18(28)24-15(8-5-3-4-7-14(26)11-21)20(30)25-10-6-9-16(25)19(29)23-12/h12-13,15-16H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13-,15-,16-/m0/s1
InChIKeyBARUVSYSLJYWLN-SDADXPQNSA-N
XLogP0.24
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3R,6R,9S,12R)-6,9-dimethyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 23350327
6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 3082707
(6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726733
(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 46834767
(6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 140508528
2-[(3S,6S,11aS)-3-methyl-1,4,7-trioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonin-6-yl]-N,N-bis(8-deuteriooctyl)acetamide
CID 139729354
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
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CID 58843266
3-(2-methylsulfinylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
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(2S)-2-amino-3-hydroxy-N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[4-[(2-aminooxyacetyl)amino]butyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]propanamide
CID 11571760

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 71717885) is (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCC(=O)CCl)NC1=O.
What is the InChIKey of (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is BARUVSYSLJYWLN-SDADXPQNSA-N. The full InChI is InChI=1S/C20H31ClN4O5/c1-12-17(27)22-13(2)18(28)24-15(8-5-3-4-7-14(26)11-21)20(30)25-10-6-9-16(25)19(29)23-12/h12-13,15-16H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13-,15-,16-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 442.94 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 71717885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).