(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione

C34H37N9O4 — CID 154822025

IUPAC(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
SMILESCn1nc(C(=O)N2CCCCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccc(n3)NCCNC(=O)C2)c2ccccc21
InChIInChI=1S/C34H37N9O4/c1-42-28-13-5-3-10-24(28)31(41-42)34(47)43-18-7-6-15-37-32(45)27(19-22-20-38-25-11-4-2-9-23(22)25)40-33(46)26-12-8-14-29(39-26)35-16-17-36-30(44)21-43/h2-5,8-14,20,27,38H,6-7,15-19,21H2,1H3,(H,35,39)(H,36,44)(H,37,45)(H,40,46)/t27-/m0/s1
InChIKeyUAYUEKUWGQUHAW-MHZLTWQESA-N
MW635.73 g/mol
LogP2.37
Rot. Bonds3

About (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione

(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione (PubChem CID 154822025) has the molecular formula C34H37N9O4 and a molecular weight of 635.73 g/mol. Its IUPAC name is (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione.

Molecular Properties

Compound Name(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
PubChem CID154822025
Molecular FormulaC34H37N9O4
Molecular Weight635.73 g/mol
Exact Mass635.30
IUPAC Name(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
SMILESCn1nc(C(=O)N2CCCCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccc(n3)NCCNC(=O)C2)c2ccccc21
InChIInChI=1S/C34H37N9O4/c1-42-28-13-5-3-10-24(28)31(41-42)34(47)43-18-7-6-15-37-32(45)27(19-22-20-38-25-11-4-2-9-23(22)25)40-33(46)26-12-8-14-29(39-26)35-16-17-36-30(44)21-43/h2-5,8-14,20,27,38H,6-7,15-19,21H2,1H3,(H,35,39)(H,36,44)(H,37,45)(H,40,46)/t27-/m0/s1
InChIKeyUAYUEKUWGQUHAW-MHZLTWQESA-N
XLogP2.37
TPSA166.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.73
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione with MolForge

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Related Compounds

(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154820356
(15S)-15-(1H-indol-3-ylmethyl)-8-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 155910214
(15S)-8-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-15-(1H-indol-3-ylmethyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154822254
(15S)-8-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-15-(1H-indol-3-ylmethyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
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(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone
CID 138807003
cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135115495
cis-(2S,5R)-11-(2-indazol-1-ylacetyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
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(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
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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
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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

Frequently Asked Questions

What is the IUPAC name of (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The IUPAC name of (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione (CID 154822025) is (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione.
What is the SMILES notation for (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The canonical SMILES for (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione is Cn1nc(C(=O)N2CCCCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccc(n3)NCCNC(=O)C2)c2ccccc21.
What is the InChIKey of (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The InChIKey is UAYUEKUWGQUHAW-MHZLTWQESA-N. The full InChI is InChI=1S/C34H37N9O4/c1-42-28-13-5-3-10-24(28)31(41-42)34(47)43-18-7-6-15-37-32(45)27(19-22-20-38-25-11-4-2-9-23(22)25)40-33(46)26-12-8-14-29(39-26)35-16-17-36-30(44)21-43/h2-5,8-14,20,27,38H,6-7,15-19,21H2,1H3,(H,35,39)(H,36,44)(H,37,45)(H,40,46)/t27-/m0/s1.
What are the key properties of (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione has a molecular weight of 635.73 g/mol, XLogP of 2.37, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione is sourced from PubChem (CID 154822025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).