(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride

C39H45ClN6O6 — CID 154921879

IUPAC(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride
SMILESCOc1cc2ccc1OCCCN(C(=O)c1ccc(CCN)cc1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C.Cl
InChIInChI=1S/C39H44N6O6.ClH/c1-25-33-24-42-37(47)32(21-29-23-41-31-8-4-3-7-30(29)31)43-36(46)9-5-18-45(39(48)27-12-10-26(11-13-27)16-17-40)19-6-20-50-34-15-14-28(22-35(34)49-2)38(44-33)51-25;/h3-4,7-8,10-15,22-23,32,41H,5-6,9,16-21,24,40H2,1-2H3,(H,42,47)(H,43,46);1H/t32-;/m0./s1
InChIKeyHXLHYLMFIQXHJP-UCRKPPETSA-N
MW729.28 g/mol
LogP5.11
Rot. Bonds6

About (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride

(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride (PubChem CID 154921879) has the molecular formula C39H45ClN6O6 and a molecular weight of 729.28 g/mol. Its IUPAC name is (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride.

Molecular Properties

Compound Name(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride
PubChem CID154921879
Molecular FormulaC39H45ClN6O6
Molecular Weight729.28 g/mol
Exact Mass728.31
IUPAC Name(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride
SMILESCOc1cc2ccc1OCCCN(C(=O)c1ccc(CCN)cc1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C.Cl
InChIInChI=1S/C39H44N6O6.ClH/c1-25-33-24-42-37(47)32(21-29-23-41-31-8-4-3-7-30(29)31)43-36(46)9-5-18-45(39(48)27-12-10-26(11-13-27)16-17-40)19-6-20-50-34-15-14-28(22-35(34)49-2)38(44-33)51-25;/h3-4,7-8,10-15,22-23,32,41H,5-6,9,16-21,24,40H2,1-2H3,(H,42,47)(H,43,46);1H/t32-;/m0./s1
InChIKeyHXLHYLMFIQXHJP-UCRKPPETSA-N
XLogP5.11
TPSA164.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.28
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride with MolForge

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Related Compounds

(9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione
CID 138807225
(9R)-9-benzyl-19-methoxy-4-methyl-13-(3-methyl-4-oxoquinazoline-7-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138809836
(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806050
(9R)-9-benzyl-13-(1-ethylpyrazole-3-carbonyl)-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138808560
(9R)-9-benzyl-13-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138810556
acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 154923740
(9R)-9-benzyl-13-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-19-methoxy-4-methyl-8,11-dioxo-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene
CID 138807200
cis-(2S,5R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099513
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617516
(9S)-13-(3-chloropyridine-4-carbonyl)-19-methoxy-4-methyl-9-propan-2-yl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 139599136
cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135115402
cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099282

Frequently Asked Questions

What is the IUPAC name of (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride?
The IUPAC name of (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride (CID 154921879) is (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride.
What is the SMILES notation for (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride?
The canonical SMILES for (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride is COc1cc2ccc1OCCCN(C(=O)c1ccc(CCN)cc1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C.Cl.
What is the InChIKey of (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride?
The InChIKey is HXLHYLMFIQXHJP-UCRKPPETSA-N. The full InChI is InChI=1S/C39H44N6O6.ClH/c1-25-33-24-42-37(47)32(21-29-23-41-31-8-4-3-7-30(29)31)43-36(46)9-5-18-45(39(48)27-12-10-26(11-13-27)16-17-40)19-6-20-50-34-15-14-28(22-35(34)49-2)38(44-33)51-25;/h3-4,7-8,10-15,22-23,32,41H,5-6,9,16-21,24,40H2,1-2H3,(H,42,47)(H,43,46);1H/t32-;/m0./s1.
What are the key properties of (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride?
(9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride has a molecular weight of 729.28 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-15-[4-(2-aminoethyl)benzoyl]-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione;hydrochloride is sourced from PubChem (CID 154921879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).