(10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C16H21N3O2 — CID 176655602

IUPAC(10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESO=C1CN2c3c(cccc3[C@@H]3CN(CCCO)CC[C@@H]32)N1
InChIInChI=1S/C16H21N3O2/c20-8-2-6-18-7-5-14-12(9-18)11-3-1-4-13-16(11)19(14)10-15(21)17-13/h1,3-4,12,14,20H,2,5-10H2,(H,17,21)/t12-,14-/m0/s1
InChIKeyVIKYJZBWIUROIZ-JSGCOSHPSA-N
MW287.36 g/mol
LogP1.00
Rot. Bonds3

About (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 176655602) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name(10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID176655602
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESO=C1CN2c3c(cccc3[C@@H]3CN(CCCO)CC[C@@H]32)N1
InChIInChI=1S/C16H21N3O2/c20-8-2-6-18-7-5-14-12(9-18)11-3-1-4-13-16(11)19(14)10-15(21)17-13/h1,3-4,12,14,20H,2,5-10H2,(H,17,21)/t12-,14-/m0/s1
InChIKeyVIKYJZBWIUROIZ-JSGCOSHPSA-N
XLogP1.00
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 176655602) is (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is O=C1CN2c3c(cccc3[C@@H]3CN(CCCO)CC[C@@H]32)N1.
What is the InChIKey of (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is VIKYJZBWIUROIZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-8-2-6-18-7-5-14-12(9-18)11-3-1-4-13-16(11)19(14)10-15(21)17-13/h1,3-4,12,14,20H,2,5-10H2,(H,17,21)/t12-,14-/m0/s1.
What are the key properties of (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
(10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 287.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-(3-hydroxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 176655602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).