2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol

C20H27NO3 — CID 54175692

IUPAC2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4O)[C@H](C2)[C@@H]1CCOC3
InChIInChI=1S/C20H27NO3/c1-23-15-3-2-13-8-18-16-4-7-24-12-20(16,17(13)10-15)5-6-21(18)11-14-9-19(14)22/h2-3,10,14,16,18-19,22H,4-9,11-12H2,1H3/t14?,16-,18+,19?,20-/m0/s1
InChIKeyOYELBVVQRQIKJK-HSCGEBJWSA-N
MW329.44 g/mol
LogP1.98
Rot. Bonds3

About 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol

2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol (PubChem CID 54175692) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol
PubChem CID54175692
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4O)[C@H](C2)[C@@H]1CCOC3
InChIInChI=1S/C20H27NO3/c1-23-15-3-2-13-8-18-16-4-7-24-12-20(16,17(13)10-15)5-6-21(18)11-14-9-19(14)22/h2-3,10,14,16,18-19,22H,4-9,11-12H2,1H3/t14?,16-,18+,19?,20-/m0/s1
InChIKeyOYELBVVQRQIKJK-HSCGEBJWSA-N
XLogP1.98
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol with MolForge

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Related Compounds

[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
CID 54362154
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
(1R,9R,11S)-17-(cyclopropylmethyl)-11-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877943
(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22525245
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
CID 90224457
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
CID 123163241
(1R,9R,10R)-17-(furan-2-ylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 154274315
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1'S,9'S,10'S)-4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]
CID 98103194

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol?
The IUPAC name of 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol (CID 54175692) is 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol.
What is the SMILES notation for 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol?
The canonical SMILES for 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol is COc1ccc2c(c1)[C@]13CCN(CC4CC4O)[C@H](C2)[C@@H]1CCOC3.
What is the InChIKey of 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol?
The InChIKey is OYELBVVQRQIKJK-HSCGEBJWSA-N. The full InChI is InChI=1S/C20H27NO3/c1-23-15-3-2-13-8-18-16-4-7-24-12-20(16,17(13)10-15)5-6-21(18)11-14-9-19(14)22/h2-3,10,14,16,18-19,22H,4-9,11-12H2,1H3/t14?,16-,18+,19?,20-/m0/s1.
What are the key properties of 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol?
2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol has a molecular weight of 329.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol is sourced from PubChem (CID 54175692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).