14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

C25H23N3O2 — CID 52841319

IUPAC14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESCN(Cc1ccccc1)C[C@H](O)Cn1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C25H23N3O2/c1-27(14-17-8-3-2-4-9-17)15-18(29)16-28-22-13-7-12-21-23(22)24(26-28)19-10-5-6-11-20(19)25(21)30/h2-13,18,29H,14-16H2,1H3/t18-/m0/s1
InChIKeyOOVUAJUBANHHPC-SFHVURJKSA-N
MW397.48 g/mol
LogP3.74
Rot. Bonds6

About 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one

14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (PubChem CID 52841319) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
PubChem CID52841319
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
SMILESCN(Cc1ccccc1)C[C@H](O)Cn1nc2c3c(cccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C25H23N3O2/c1-27(14-17-8-3-2-4-9-17)15-18(29)16-28-22-13-7-12-21-23(22)24(26-28)19-10-5-6-11-20(19)25(21)30/h2-13,18,29H,14-16H2,1H3/t18-/m0/s1
InChIKeyOOVUAJUBANHHPC-SFHVURJKSA-N
XLogP3.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one with MolForge

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Related Compounds

methyl 4-[2-hydroxy-3-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-14-yl)propoxy]benzoate
CID 46596137
1-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97243275
1-[benzyl(methyl)amino]-3-[ethyl(methyl)amino]propan-2-ol
CID 110929931
4-[2-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]tetrazol-5-yl]benzamide
CID 52503296
4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide
CID 86882570
1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-5-nitropyridin-2-one
CID 96998510
14-(4-benzoylbenzoyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 2328414
1-[benzyl(methyl)amino]-3-[2,2-dimethylpropyl(methyl)amino]propan-2-ol
CID 110929932
1-[benzyl(methyl)amino]-3-(3,3-dimethylpyrrolidin-1-yl)propan-2-ol
CID 111489897
1-[3-[benzyl(methyl)amino]-2-hydroxypropyl]-3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
CID 111448473
(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 98199847
1-[benzyl(methyl)amino]-3-(3-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 86886293

Frequently Asked Questions

What is the IUPAC name of 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The IUPAC name of 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one (CID 52841319) is 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The canonical SMILES for 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is CN(Cc1ccccc1)C[C@H](O)Cn1nc2c3c(cccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
The InChIKey is OOVUAJUBANHHPC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-27(14-17-8-3-2-4-9-17)15-18(29)16-28-22-13-7-12-21-23(22)24(26-28)19-10-5-6-11-20(19)25(21)30/h2-13,18,29H,14-16H2,1H3/t18-/m0/s1.
What are the key properties of 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one?
14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one has a molecular weight of 397.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 52841319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).