(2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

C25H27N5O5 — CID 155912651

IUPAC(2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCn3cnnc3)C[C@@H]21
InChIInChI=1S/C25H27N5O5/c1-34-21-6-4-17-11-23(21)35-22-10-16(2-5-20(22)31)3-7-24(32)28-19-13-30(12-18(17)19)25(33)8-9-29-14-26-27-15-29/h2,4-6,10-11,14-15,18-19,31H,3,7-9,12-13H2,1H3,(H,28,32)/t18-,19+/m0/s1
InChIKeyWGEBOBZMWZYUSE-RBUKOAKNSA-N
MW477.52 g/mol
LogP2.23
Rot. Bonds4

About (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

(2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (PubChem CID 155912651) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.

Molecular Properties

Compound Name(2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
PubChem CID155912651
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCn3cnnc3)C[C@@H]21
InChIInChI=1S/C25H27N5O5/c1-34-21-6-4-17-11-23(21)35-22-10-16(2-5-20(22)31)3-7-24(32)28-19-13-30(12-18(17)19)25(33)8-9-29-14-26-27-15-29/h2,4-6,10-11,14-15,18-19,31H,3,7-9,12-13H2,1H3,(H,28,32)/t18-,19+/m0/s1
InChIKeyWGEBOBZMWZYUSE-RBUKOAKNSA-N
XLogP2.23
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one with MolForge

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Related Compounds

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CID 46893346
[4-(2-Ethoxy-3-methoxyphenyl)pyrrolidin-3-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
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2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide
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1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-amine
CID 91843066
(3S)-3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
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(3R)-3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
CID 124754209
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-N-(2-((1-(methoxymethyl)-1H-1,2,4-triazol-5-yl)amino)ethyl)propanamide
CID 127252639
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide
CID 129603293
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide
CID 129603294

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The IUPAC name of (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (CID 155912651) is (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.
What is the SMILES notation for (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The canonical SMILES for (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCn3cnnc3)C[C@@H]21.
What is the InChIKey of (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The InChIKey is WGEBOBZMWZYUSE-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-34-21-6-4-17-11-23(21)35-22-10-16(2-5-20(22)31)3-7-24(32)28-19-13-30(12-18(17)19)25(33)8-9-29-14-26-27-15-29/h2,4-6,10-11,14-15,18-19,31H,3,7-9,12-13H2,1H3,(H,28,32)/t18-,19+/m0/s1.
What are the key properties of (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
(2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one has a molecular weight of 477.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-14-hydroxy-18-methoxy-4-[3-(1,2,4-triazol-4-yl)propanoyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is sourced from PubChem (CID 155912651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).