(5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone

C35H33BrClN5O4 — CID 177095010

IUPAC(5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
SMILESO=C1C[C@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)Cc2ccccc2N1
InChIInChI=1S/C35H33BrClN5O4/c36-26-12-10-22(11-13-26)16-28-20-33(44)40-29-9-2-1-7-25(29)19-32(43)41-30(17-23-5-3-8-27(37)15-23)35(46)42-31(34(45)39-28)18-24-6-4-14-38-21-24/h1-15,21,28,30-31H,16-20H2,(H,39,45)(H,40,44)(H,41,43)(H,42,46)/t28-,30-,31-/m0/s1
InChIKeyDHCJAAXQHVTMEF-ASVWTAOFSA-N
MW703.04 g/mol
LogP4.56
Rot. Bonds6

About (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone

(5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone (PubChem CID 177095010) has the molecular formula C35H33BrClN5O4 and a molecular weight of 703.04 g/mol. Its IUPAC name is (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone.

Molecular Properties

Compound Name(5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
PubChem CID177095010
Molecular FormulaC35H33BrClN5O4
Molecular Weight703.04 g/mol
Exact Mass701.14
IUPAC Name(5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
SMILESO=C1C[C@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)Cc2ccccc2N1
InChIInChI=1S/C35H33BrClN5O4/c36-26-12-10-22(11-13-26)16-28-20-33(44)40-29-9-2-1-7-25(29)19-32(43)41-30(17-23-5-3-8-27(37)15-23)35(46)42-31(34(45)39-28)18-24-6-4-14-38-21-24/h1-15,21,28,30-31H,16-20H2,(H,39,45)(H,40,44)(H,41,43)(H,42,46)/t28-,30-,31-/m0/s1
InChIKeyDHCJAAXQHVTMEF-ASVWTAOFSA-N
XLogP4.56
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.04
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone with MolForge

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Related Compounds

(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
CID 177095104
3-[(3-chlorophenyl)methyl]-6-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
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2-[(3-bromophenyl)methyl]-2,3-dihydro-1H-indole
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(2S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
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(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404863
5-[[5-bromo-4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10027202
(2R)-2-benzyl-2,3-dihydro-1H-indole
CID 71608217
methyl (2R,6S)-6-[(3-chlorophenyl)methyl]-4-oxo-2-pyridin-3-yloxane-3-carboxylate
CID 154706445
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Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
The IUPAC name of (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone (CID 177095010) is (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone.
What is the SMILES notation for (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
The canonical SMILES for (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone is O=C1C[C@H](Cc2ccc(Br)cc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)Cc2ccccc2N1.
What is the InChIKey of (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
The InChIKey is DHCJAAXQHVTMEF-ASVWTAOFSA-N. The full InChI is InChI=1S/C35H33BrClN5O4/c36-26-12-10-22(11-13-26)16-28-20-33(44)40-29-9-2-1-7-25(29)19-32(43)41-30(17-23-5-3-8-27(37)15-23)35(46)42-31(34(45)39-28)18-24-6-4-14-38-21-24/h1-15,21,28,30-31H,16-20H2,(H,39,45)(H,40,44)(H,41,43)(H,42,46)/t28-,30-,31-/m0/s1.
What are the key properties of (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone?
(5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone has a molecular weight of 703.04 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,11S)-5-[(4-bromophenyl)methyl]-11-[(3-chlorophenyl)methyl]-8-(pyridin-3-ylmethyl)-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone is sourced from PubChem (CID 177095010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).