(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

C26H38N4O3 — CID 171689211

IUPAC(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
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccnn1C(C)C)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H38N4O3/c1-20(2)30-23(10-12-27-30)19-28-13-5-4-7-22-18-29(14-11-25(22)32-3)26(31)21-8-6-9-24(17-21)33-16-15-28/h6,8-10,12,17,20,22,25H,4-5,7,11,13-16,18-19H2,1-3H3/t22-,25+/m1/s1
InChIKeyXFIGTYXHHVCZBC-RDGATRHJSA-N
MW454.62 g/mol
LogP4.01
Rot. Bonds4

About (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

(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 (PubChem CID 171689211) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171689211
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name(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
SMILESCO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccnn1C(C)C)CCOc1cccc(c1)C2=O
InChIInChI=1S/C26H38N4O3/c1-20(2)30-23(10-12-27-30)19-28-13-5-4-7-22-18-29(14-11-25(22)32-3)26(31)21-8-6-9-24(17-21)33-16-15-28/h6,8-10,12,17,20,22,25H,4-5,7,11,13-16,18-19H2,1-3H3/t22-,25+/m1/s1
InChIKeyXFIGTYXHHVCZBC-RDGATRHJSA-N
XLogP4.01
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(16R,17S)-11-[(2,6-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700681
(16R,17S)-11-[(4-chlorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700694
(16R,17S)-11-[(2,4-difluorophenyl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171700692
(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
(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
(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
(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
2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120844094
1-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-3-yl]ethanamine
CID 120841095
(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135677
(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol
CID 155998416
N-[[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120842604

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1CCN2C[C@H]1CCCCN(Cc1ccnn1C(C)C)CCOc1cccc(c1)C2=O.
What is the InChIKey of (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?
The InChIKey is XFIGTYXHHVCZBC-RDGATRHJSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-20(2)30-23(10-12-27-30)19-28-13-5-4-7-22-18-29(14-11-25(22)32-3)26(31)21-8-6-9-24(17-21)33-16-15-28/h6,8-10,12,17,20,22,25H,4-5,7,11,13-16,18-19H2,1-3H3/t22-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.62 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171689211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).