(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione

C19H25N3O4 — CID 130198483

IUPAC(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione
SMILESCCN1CC[C@]23CC(=O)NC(=O)NCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C19H25N3O4/c1-2-22-8-6-18-11-16(24)21-17(25)20-7-5-19(18,26)15(22)9-12-3-4-13(23)10-14(12)18/h3-4,10,15,23,26H,2,5-9,11H2,1H3,(H2,20,21,24,25)/t15-,18-,19-/m1/s1
InChIKeyAYAIGAQGMBFHJJ-ATZDWAIDSA-N
MW359.43 g/mol
LogP0.63
Rot. Bonds1

About (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione

(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione (PubChem CID 130198483) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione.

Molecular Properties

Compound Name(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione
PubChem CID130198483
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione
SMILESCCN1CC[C@]23CC(=O)NC(=O)NCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C19H25N3O4/c1-2-22-8-6-18-11-16(24)21-17(25)20-7-5-19(18,26)15(22)9-12-3-4-13(23)10-14(12)18/h3-4,10,15,23,26H,2,5-9,11H2,1H3,(H2,20,21,24,25)/t15-,18-,19-/m1/s1
InChIKeyAYAIGAQGMBFHJJ-ATZDWAIDSA-N
XLogP0.63
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione with MolForge

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Related Compounds

(1R,10S,11R)-21-[2-(dimethylamino)ethyl]-10,16-dihydroxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
CID 130198547
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione
CID 163580176
(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 5493349
(1S,9S,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 6916444
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione
CID 130198495
17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 21441705
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 90246378
17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 123622332
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanesulfonamide
CID 77107953
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione?
The IUPAC name of (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione (CID 130198483) is (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione.
What is the SMILES notation for (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione?
The canonical SMILES for (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione is CCN1CC[C@]23CC(=O)NC(=O)NCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione?
The InChIKey is AYAIGAQGMBFHJJ-ATZDWAIDSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-2-22-8-6-18-11-16(24)21-17(25)20-7-5-19(18,26)15(22)9-12-3-4-13(23)10-14(12)18/h3-4,10,15,23,26H,2,5-9,11H2,1H3,(H2,20,21,24,25)/t15-,18-,19-/m1/s1.
What are the key properties of (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione?
(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione has a molecular weight of 359.43 g/mol, XLogP of 0.63, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione is sourced from PubChem (CID 130198483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).