(4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione

C28H33N5O2 — CID 11547343

IUPAC(4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione
SMILESO=C1NCCCNC(=O)[C@H](Cc2ccccc2)NCc2cccc(n2)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C28H33N5O2/c34-27-25(17-21-9-3-1-4-10-21)31-19-23-13-7-14-24(33-23)20-32-26(18-22-11-5-2-6-12-22)28(35)30-16-8-15-29-27/h1-7,9-14,25-26,31-32H,8,15-20H2,(H,29,34)(H,30,35)/t25-,26-/m0/s1
InChIKeyKYYXOTULOCGKQN-UIOOFZCWSA-N
MW471.61 g/mol
LogP2.12
Rot. Bonds4

About (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione

(4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione (PubChem CID 11547343) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione.

Molecular Properties

Compound Name(4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione
PubChem CID11547343
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name(4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione
SMILESO=C1NCCCNC(=O)[C@H](Cc2ccccc2)NCc2cccc(n2)CN[C@H]1Cc1ccccc1
InChIInChI=1S/C28H33N5O2/c34-27-25(17-21-9-3-1-4-10-21)31-19-23-13-7-14-24(33-23)20-32-26(18-22-11-5-2-6-12-22)28(35)30-16-8-15-29-27/h1-7,9-14,25-26,31-32H,8,15-20H2,(H,29,34)(H,30,35)/t25-,26-/m0/s1
InChIKeyKYYXOTULOCGKQN-UIOOFZCWSA-N
XLogP2.12
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione with MolForge

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Related Compounds

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CID 78068532
(5S)-5-benzylimidazolidin-4-one
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trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
(3R)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 71421611
(3R)-3-benzylpiperazine-2,5-dione
CID 928691
(3S,5R)-3-benzyl-5-cyclohexylpiperazin-2-one
CID 132820338
(3S,5S)-3-benzyl-5-cyclohexylpiperazin-2-one
CID 132820346
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
3-[(4-fluorophenyl)methyl]piperazin-2-one
CID 45037424
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764
(12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione
CID 177423552
(3S)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95813169

Frequently Asked Questions

What is the IUPAC name of (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione?
The IUPAC name of (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione (CID 11547343) is (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione.
What is the SMILES notation for (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione?
The canonical SMILES for (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione is O=C1NCCCNC(=O)[C@H](Cc2ccccc2)NCc2cccc(n2)CN[C@H]1Cc1ccccc1.
What is the InChIKey of (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione?
The InChIKey is KYYXOTULOCGKQN-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H33N5O2/c34-27-25(17-21-9-3-1-4-10-21)31-19-23-13-7-14-24(33-23)20-32-26(18-22-11-5-2-6-12-22)28(35)30-16-8-15-29-27/h1-7,9-14,25-26,31-32H,8,15-20H2,(H,29,34)(H,30,35)/t25-,26-/m0/s1.
What are the key properties of (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione?
(4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione has a molecular weight of 471.61 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12S)-4,12-dibenzyl-3,6,10,13,19-pentazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-5,11-dione is sourced from PubChem (CID 11547343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).