(1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol

C21H29NO2 — CID 138705083

IUPAC(1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
SMILESC[C@H](C1CC1)N1CC[C@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C21H29NO2/c1-14(15-4-5-15)22-11-10-20-8-2-3-9-21(20,24)19(22)12-16-6-7-17(23)13-18(16)20/h6-7,13-15,19,23-24H,2-5,8-12H2,1H3/t14-,19-,20+,21-/m1/s1
InChIKeyKYRHLDAJPOFMJK-MSPZUWAUSA-N
MW327.47 g/mol
LogP3.36
Rot. Bonds2

About (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol

(1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol (PubChem CID 138705083) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol.

Molecular Properties

Compound Name(1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
PubChem CID138705083
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
SMILESC[C@H](C1CC1)N1CC[C@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C21H29NO2/c1-14(15-4-5-15)22-11-10-20-8-2-3-9-21(20,24)19(22)12-16-6-7-17(23)13-18(16)20/h6-7,13-15,19,23-24H,2-5,8-12H2,1H3/t14-,19-,20+,21-/m1/s1
InChIKeyKYRHLDAJPOFMJK-MSPZUWAUSA-N
XLogP3.36
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
The IUPAC name of (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol (CID 138705083) is (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol.
What is the SMILES notation for (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
The canonical SMILES for (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol is C[C@H](C1CC1)N1CC[C@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
The InChIKey is KYRHLDAJPOFMJK-MSPZUWAUSA-N. The full InChI is InChI=1S/C21H29NO2/c1-14(15-4-5-15)22-11-10-20-8-2-3-9-21(20,24)19(22)12-16-6-7-17(23)13-18(16)20/h6-7,13-15,19,23-24H,2-5,8-12H2,1H3/t14-,19-,20+,21-/m1/s1.
What are the key properties of (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol?
(1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol has a molecular weight of 327.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol is sourced from PubChem (CID 138705083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).