(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C25H31ClN4O8 — CID 54738126

IUPAC(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCN(C)CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl
InChIInChI=1S/C25H30N4O8.ClH/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31;/h5-6,11-12,18,31-32,35,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30);1H/t11?,12?,18-,25-;/m0./s1
InChIKeyNAPVQQISEFPVHL-YBUUKDORSA-N
MW551.00 g/mol
LogP-0.11
Rot. Bonds5

About (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 54738126) has the molecular formula C25H31ClN4O8 and a molecular weight of 551.00 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
PubChem CID54738126
Molecular FormulaC25H31ClN4O8
Molecular Weight551.00 g/mol
Exact Mass550.18
IUPAC Name(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCN(C)CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl
InChIInChI=1S/C25H30N4O8.ClH/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31;/h5-6,11-12,18,31-32,35,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30);1H/t11?,12?,18-,25-;/m0./s1
InChIKeyNAPVQQISEFPVHL-YBUUKDORSA-N
XLogP-0.11
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 54738126) is (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.
What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The canonical SMILES for (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CN(C)CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl.
What is the InChIKey of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The InChIKey is NAPVQQISEFPVHL-YBUUKDORSA-N. The full InChI is InChI=1S/C25H30N4O8.ClH/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31;/h5-6,11-12,18,31-32,35,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30);1H/t11?,12?,18-,25-;/m0./s1.
What are the key properties of (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 551.00 g/mol, XLogP of -0.11, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 54738126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).