(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

C33H41N5O5 — CID 155916540

IUPAC(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
SMILESCCCn1cc(C(=O)N2C[C@@H]3C(=O)NCCN(C(=O)COc4ccc(C)cc4)CCCOc4cccc(c4)[C@H]3C2)c(C)n1
InChIInChI=1S/C33H41N5O5/c1-4-14-38-21-28(24(3)35-38)33(41)37-19-29-25-7-5-8-27(18-25)42-17-6-15-36(16-13-34-32(40)30(29)20-37)31(39)22-43-26-11-9-23(2)10-12-26/h5,7-12,18,21,29-30H,4,6,13-17,19-20,22H2,1-3H3,(H,34,40)/t29-,30+/m1/s1
InChIKeyNKUVVGOQWQRESM-IHLOFXLRSA-N
MW587.72 g/mol
LogP3.57
Rot. Bonds6

About (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

(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 (PubChem CID 155916540) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155916540
Molecular FormulaC33H41N5O5
Molecular Weight587.72 g/mol
Exact Mass587.31
IUPAC Name(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
SMILESCCCn1cc(C(=O)N2C[C@@H]3C(=O)NCCN(C(=O)COc4ccc(C)cc4)CCCOc4cccc(c4)[C@H]3C2)c(C)n1
InChIInChI=1S/C33H41N5O5/c1-4-14-38-21-28(24(3)35-38)33(41)37-19-29-25-7-5-8-27(18-25)42-17-6-15-36(16-13-34-32(40)30(29)20-37)31(39)22-43-26-11-9-23(2)10-12-26/h5,7-12,18,21,29-30H,4,6,13-17,19-20,22H2,1-3H3,(H,34,40)/t29-,30+/m1/s1
InChIKeyNKUVVGOQWQRESM-IHLOFXLRSA-N
XLogP3.57
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910085
(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912355
(2S,6R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 157016846
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-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912921
(2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916559
(2S,6R)-12-(2-indol-1-ylacetyl)-4-(3-methoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 165423881
acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 166600249
(2S,6R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910552
(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
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92606606

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCn1cc(C(=O)N2C[C@@H]3C(=O)NCCN(C(=O)COc4ccc(C)cc4)CCCOc4cccc(c4)[C@H]3C2)c(C)n1.
What is the InChIKey of (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?
The InChIKey is NKUVVGOQWQRESM-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-4-14-38-21-28(24(3)35-38)33(41)37-19-29-25-7-5-8-27(18-25)42-17-6-15-36(16-13-34-32(40)30(29)20-37)31(39)22-43-26-11-9-23(2)10-12-26/h5,7-12,18,21,29-30H,4,6,13-17,19-20,22H2,1-3H3,(H,34,40)/t29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.72 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155916540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).