(17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione

C35H40ClN7O4 — CID 135099895

IUPAC(17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione
SMILESCN(C)Cc1ccc(C(=O)N2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)C2)cc1
InChIInChI=1S/C35H40ClN7O4/c1-41(2)22-26-10-12-27(13-11-26)35(46)42-17-6-16-37-34(45)31(20-25-8-4-3-5-9-25)38-33(44)28-14-15-32(30(36)21-28)47-19-7-18-43-24-29(23-42)39-40-43/h3-5,8-15,21,24,31H,6-7,16-20,22-23H2,1-2H3,(H,37,45)(H,38,44)/t31-/m0/s1
InChIKeyZDAOQQSWXWVSJT-HKBQPEDESA-N
MW658.20 g/mol
LogP3.97
Rot. Bonds5

About (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione

(17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione (PubChem CID 135099895) has the molecular formula C35H40ClN7O4 and a molecular weight of 658.20 g/mol. Its IUPAC name is (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione
PubChem CID135099895
Molecular FormulaC35H40ClN7O4
Molecular Weight658.20 g/mol
Exact Mass657.28
IUPAC Name(17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione
SMILESCN(C)Cc1ccc(C(=O)N2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)C2)cc1
InChIInChI=1S/C35H40ClN7O4/c1-41(2)22-26-10-12-27(13-11-26)35(46)42-17-6-16-37-34(45)31(20-25-8-4-3-5-9-25)38-33(44)28-14-15-32(30(36)21-28)47-19-7-18-43-24-29(23-42)39-40-43/h3-5,8-15,21,24,31H,6-7,16-20,22-23H2,1-2H3,(H,37,45)(H,38,44)/t31-/m0/s1
InChIKeyZDAOQQSWXWVSJT-HKBQPEDESA-N
XLogP3.97
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.20
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione with MolForge

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Related Compounds

(17S)-11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
CID 135102916
(7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131924221
(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,3-oxazole-4-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
CID 131934397
(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
CID 131939628
(14R)-8,14-dimethyl-20-(2-phenylmethoxyacetyl)-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135090204
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764
(7S)-7-benzyl-1'-[2-(4-methylphenyl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942293
(7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942877
(14S)-14-benzyl-7-methoxy-19-[(2R)-oxolane-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131916568
(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131949584
(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-24-methyl-18-(2-methylpropyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
CID 131927008
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131900963

Frequently Asked Questions

What is the IUPAC name of (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione?
The IUPAC name of (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione (CID 135099895) is (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione.
What is the SMILES notation for (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione?
The canonical SMILES for (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione is CN(C)Cc1ccc(C(=O)N2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)C2)cc1.
What is the InChIKey of (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione?
The InChIKey is ZDAOQQSWXWVSJT-HKBQPEDESA-N. The full InChI is InChI=1S/C35H40ClN7O4/c1-41(2)22-26-10-12-27(13-11-26)35(46)42-17-6-16-37-34(45)31(20-25-8-4-3-5-9-25)38-33(44)28-14-15-32(30(36)21-28)47-19-7-18-43-24-29(23-42)39-40-43/h3-5,8-15,21,24,31H,6-7,16-20,22-23H2,1-2H3,(H,37,45)(H,38,44)/t31-/m0/s1.
What are the key properties of (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione?
(17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione has a molecular weight of 658.20 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-benzyl-22-chloro-11-[4-[(dimethylamino)methyl]benzoyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.2.2.16,9]pentacosa-1(22),7,9(25),20,23-pentaene-16,19-dione is sourced from PubChem (CID 135099895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).