(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

C29H34N6O4 — CID 157016478

IUPAC(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCc1cc(C(=O)N2CCCCOc3cccc(c3)[C@H]3CN(C(=O)c4cnccn4)C[C@@H]3NC(=O)C2)c(C)n1C
InChIInChI=1S/C29H34N6O4/c1-19-13-23(20(2)33(19)3)28(37)34-11-4-5-12-39-22-8-6-7-21(14-22)24-16-35(17-26(24)32-27(36)18-34)29(38)25-15-30-9-10-31-25/h6-10,13-15,24,26H,4-5,11-12,16-18H2,1-3H3,(H,32,36)/t24-,26+/m1/s1
InChIKeyKIFYUEUPDQGHFW-RSXGOPAZSA-N
MW530.63 g/mol
LogP2.47
Rot. Bonds2

About (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (PubChem CID 157016478) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
PubChem CID157016478
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCc1cc(C(=O)N2CCCCOc3cccc(c3)[C@H]3CN(C(=O)c4cnccn4)C[C@@H]3NC(=O)C2)c(C)n1C
InChIInChI=1S/C29H34N6O4/c1-19-13-23(20(2)33(19)3)28(37)34-11-4-5-12-39-22-8-6-7-21(14-22)24-16-35(17-26(24)32-27(36)18-34)29(38)25-15-30-9-10-31-25/h6-10,13-15,24,26H,4-5,11-12,16-18H2,1-3H3,(H,32,36)/t24-,26+/m1/s1
InChIKeyKIFYUEUPDQGHFW-RSXGOPAZSA-N
XLogP2.47
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164695176
(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid
CID 163341881
(2S,6R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 156583573
(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157018210
N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
CID 164695311
4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 62896264
(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164693891
acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 163341863
(2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155919809
[14-[(1,5-dimethylpyrazol-4-yl)methyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]-pyrazin-2-ylmethanone
CID 165426649
(2S,6R)-11-[2-(4-methylphenoxy)acetyl]-4-(3-methyl-1-propylpyrazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916540
(2S,6R)-12-(5-chloro-2-fluorobenzoyl)-4-(3-pyrazin-2-ylpropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912580

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The IUPAC name of (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (CID 157016478) is (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.
What is the SMILES notation for (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The canonical SMILES for (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is Cc1cc(C(=O)N2CCCCOc3cccc(c3)[C@H]3CN(C(=O)c4cnccn4)C[C@@H]3NC(=O)C2)c(C)n1C.
What is the InChIKey of (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The InChIKey is KIFYUEUPDQGHFW-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-19-13-23(20(2)33(19)3)28(37)34-11-4-5-12-39-22-8-6-7-21(14-22)24-16-35(17-26(24)32-27(36)18-34)29(38)25-15-30-9-10-31-25/h6-10,13-15,24,26H,4-5,11-12,16-18H2,1-3H3,(H,32,36)/t24-,26+/m1/s1.
What are the key properties of (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one has a molecular weight of 530.63 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is sourced from PubChem (CID 157016478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).