(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one

C27H40N4O3 — CID 171689160

IUPAC(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
SMILESCCn1nc(C)c(CN2CCCC[C@@H]3CN(CC[C@@H]3OC)C(=O)c3cccc(c3)OCC2)c1C
InChIInChI=1S/C27H40N4O3/c1-5-31-21(3)25(20(2)28-31)19-29-13-7-6-9-23-18-30(14-12-26(23)33-4)27(32)22-10-8-11-24(17-22)34-16-15-29/h8,10-11,17,23,26H,5-7,9,12-16,18-19H2,1-4H3/t23-,26+/m1/s1
InChIKeyJYTCYTZXJNNXRO-BVAGGSTKSA-N
MW468.64 g/mol
LogP4.06
Rot. Bonds4

About (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one

(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one (PubChem CID 171689160) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one.

Molecular Properties

Compound Name(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
PubChem CID171689160
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
SMILESCCn1nc(C)c(CN2CCCC[C@@H]3CN(CC[C@@H]3OC)C(=O)c3cccc(c3)OCC2)c1C
InChIInChI=1S/C27H40N4O3/c1-5-31-21(3)25(20(2)28-31)19-29-13-7-6-9-23-18-30(14-12-26(23)33-4)27(32)22-10-8-11-24(17-22)34-16-15-29/h8,10-11,17,23,26H,5-7,9,12-16,18-19H2,1-4H3/t23-,26+/m1/s1
InChIKeyJYTCYTZXJNNXRO-BVAGGSTKSA-N
XLogP4.06
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(16R,17S)-17-methoxy-11-[(2-propan-2-ylpyrazol-3-yl)methyl]-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689211
(17R,18S)-18-methoxy-12-[(5-methyl-1-propylpyrazol-4-yl)methyl]-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171700660
(17R,18S)-12-[(1,5-dimethylpyrazol-4-yl)methyl]-18-methoxy-9-oxa-1,12-diazatricyclo[15.3.1.03,8]henicosa-3,5,7-trien-2-one
CID 171689151
(7S,8S)-7-methoxy-13-(1,3-thiazol-4-ylmethyl)-16-oxa-3,13-diazatricyclo[15.3.1.03,8]henicosa-1(21),17,19-trien-2-one
CID 171689167
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methoxyphenyl)piperidin-4-amine
CID 75439321
2-[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129323681
(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
4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95718523
methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26403501
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70740384
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 91660548
2-[(2R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]pyridine
CID 95708113

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The IUPAC name of (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one (CID 171689160) is (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one.
What is the SMILES notation for (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The canonical SMILES for (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one is CCn1nc(C)c(CN2CCCC[C@@H]3CN(CC[C@@H]3OC)C(=O)c3cccc(c3)OCC2)c1C.
What is the InChIKey of (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
The InChIKey is JYTCYTZXJNNXRO-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-5-31-21(3)25(20(2)28-31)19-29-13-7-6-9-23-18-30(14-12-26(23)33-4)27(32)22-10-8-11-24(17-22)34-16-15-29/h8,10-11,17,23,26H,5-7,9,12-16,18-19H2,1-4H3/t23-,26+/m1/s1.
What are the key properties of (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one?
(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one has a molecular weight of 468.64 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one is sourced from PubChem (CID 171689160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).