(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

C22H32N4O4 — CID 130198547

IUPAC(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
SMILESCN(C)CCN1CC[C@]23CC(=O)NC(=O)NCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C22H32N4O4/c1-25(2)10-11-26-9-7-21-14-19(28)24-20(29)23-8-3-6-22(21,30)18(26)12-15-4-5-16(27)13-17(15)21/h4-5,13,18,27,30H,3,6-12,14H2,1-2H3,(H2,23,24,28,29)/t18-,21-,22-/m1/s1
InChIKeyWRNPVOSRUHJINN-STZQEDGTSA-N
MW416.52 g/mol
LogP0.56
Rot. Bonds3

About (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

(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 (PubChem CID 130198547) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130198547
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(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
SMILESCN(C)CCN1CC[C@]23CC(=O)NC(=O)NCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C22H32N4O4/c1-25(2)10-11-26-9-7-21-14-19(28)24-20(29)23-8-3-6-22(21,30)18(26)12-15-4-5-16(27)13-17(15)21/h4-5,13,18,27,30H,3,6-12,14H2,1-2H3,(H2,23,24,28,29)/t18-,21-,22-/m1/s1
InChIKeyWRNPVOSRUHJINN-STZQEDGTSA-N
XLogP0.56
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
17-[2-(dimethylamino)ethyl]-1',3'-diethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 123265810
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)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(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
(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
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 139330662
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCN1CC[C@]23CC(=O)NC(=O)NCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (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?
The InChIKey is WRNPVOSRUHJINN-STZQEDGTSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-25(2)10-11-26-9-7-21-14-19(28)24-20(29)23-8-3-6-22(21,30)18(26)12-15-4-5-16(27)13-17(15)21/h4-5,13,18,27,30H,3,6-12,14H2,1-2H3,(H2,23,24,28,29)/t18-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.52 g/mol, XLogP of 0.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130198547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).