(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

C34H37N9O5 — CID 154820497

IUPAC(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
SMILESCc1cc(C(=O)N2CCCCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccc(n3)NCCNC(=O)C2)c2c(C)noc2n1
InChIInChI=1S/C34H37N9O5/c1-20-16-24(30-21(2)42-48-33(30)39-20)34(47)43-15-6-5-12-37-31(45)27(17-22-18-38-25-9-4-3-8-23(22)25)41-32(46)26-10-7-11-28(40-26)35-13-14-36-29(44)19-43/h3-4,7-11,16,18,27,38H,5-6,12-15,17,19H2,1-2H3,(H,35,40)(H,36,44)(H,37,45)(H,41,46)/t27-/m0/s1
InChIKeyKJWHTIAEVBHWSY-MHZLTWQESA-N
MW651.73 g/mol
LogP2.64
Rot. Bonds3

About (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

(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 (PubChem CID 154820497) has the molecular formula C34H37N9O5 and a molecular weight of 651.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154820497
Molecular FormulaC34H37N9O5
Molecular Weight651.73 g/mol
Exact Mass651.29
IUPAC Name(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
SMILESCc1cc(C(=O)N2CCCCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccc(n3)NCCNC(=O)C2)c2c(C)noc2n1
InChIInChI=1S/C34H37N9O5/c1-20-16-24(30-21(2)42-48-33(30)39-20)34(47)43-15-6-5-12-37-31(45)27(17-22-18-38-25-9-4-3-8-23(22)25)41-32(46)26-10-7-11-28(40-26)35-13-14-36-29(44)19-43/h3-4,7-11,16,18,27,38H,5-6,12-15,17,19H2,1-2H3,(H,35,40)(H,36,44)(H,37,45)(H,41,46)/t27-/m0/s1
InChIKeyKJWHTIAEVBHWSY-MHZLTWQESA-N
XLogP2.64
TPSA187.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.73
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 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-(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
(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
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(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
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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
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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)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
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[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 154820497) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2CCCCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccc(n3)NCCNC(=O)C2)c2c(C)noc2n1.
What is the InChIKey of (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?
The InChIKey is KJWHTIAEVBHWSY-MHZLTWQESA-N. The full InChI is InChI=1S/C34H37N9O5/c1-20-16-24(30-21(2)42-48-33(30)39-20)34(47)43-15-6-5-12-37-31(45)27(17-22-18-38-25-9-4-3-8-23(22)25)41-32(46)26-10-7-11-28(40-26)35-13-14-36-29(44)19-43/h3-4,7-11,16,18,27,38H,5-6,12-15,17,19H2,1-2H3,(H,35,40)(H,36,44)(H,37,45)(H,41,46)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.73 g/mol, XLogP of 2.64, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154820497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).