(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H31ClN4O7 — CID 70138478

IUPAC(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1c(Cl)c(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H31ClN4O7/c1-5-30(6-2)17-10-7-9-8-11-18(29(3)4)21(33)14(24(28)36)23(35)25(11,37)22(34)12(9)19(31)13(10)20(32)16(27)15(17)26/h9,11,18,31-32,35,37H,5-8,27H2,1-4H3,(H2,28,36)/t9?,11?,18-,25-/m0/s1
InChIKeyWBLKWEHOUOWINB-MQSWWYIRSA-N
MW535.00 g/mol
LogP1.05
Rot. Bonds5

About (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70138478) has the molecular formula C25H31ClN4O7 and a molecular weight of 535.00 g/mol. Its IUPAC name is (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID70138478
Molecular FormulaC25H31ClN4O7
Molecular Weight535.00 g/mol
Exact Mass534.19
IUPAC Name(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)c1c(Cl)c(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H31ClN4O7/c1-5-30(6-2)17-10-7-9-8-11-18(29(3)4)21(33)14(24(28)36)23(35)25(11,37)22(34)12(9)19(31)13(10)20(32)16(27)15(17)26/h9,11,18,31-32,35,37H,5-8,27H2,1-4H3,(H2,28,36)/t9?,11?,18-,25-/m0/s1
InChIKeyWBLKWEHOUOWINB-MQSWWYIRSA-N
XLogP1.05
TPSA190.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67602756
(4S,12aR)-9-amino-4-(dimethylamino)-7-[ethyl(propyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 67782679
(4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54720939
(6aR,10S,10aS,11aR)-3-amino-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730311
9-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 70205821
(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride
CID 90664802
(1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
CID 58493350
(4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476289
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 158052924
(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163707433
(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67766935

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70138478) is (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)c1c(Cl)c(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WBLKWEHOUOWINB-MQSWWYIRSA-N. The full InChI is InChI=1S/C25H31ClN4O7/c1-5-30(6-2)17-10-7-9-8-11-18(29(3)4)21(33)14(24(28)36)23(35)25(11,37)22(34)12(9)19(31)13(10)20(32)16(27)15(17)26/h9,11,18,31-32,35,37H,5-8,27H2,1-4H3,(H2,28,36)/t9?,11?,18-,25-/m0/s1.
What are the key properties of (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 1.05, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70138478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).