(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C31H42N6O10 — CID 91458895

IUPAC(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCOC(CN(Cc1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(C#N)C(=O)C1C2=O)CC(OC)OC)OC
InChIInChI=1S/C31H42N6O10/c1-36(2)25-24(40)21(28(33)43)26(41)30(14-32)27(42)22-23(39)20-16(9-29(22,34)13-31(25,30)35)15(7-8-17(20)38)10-37(11-18(44-3)45-4)12-19(46-5)47-6/h7-8,18-19,21-22,25,38H,9-13,34-35H2,1-6H3,(H2,33,43)/t21?,22?,25-,29-,30+,31-/m1/s1
InChIKeyQAGVGNGEXKJQJG-QDOQJDKYSA-N
MW658.71 g/mol
LogP-2.15
Rot. Bonds12

About (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91458895) has the molecular formula C31H42N6O10 and a molecular weight of 658.71 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
PubChem CID91458895
Molecular FormulaC31H42N6O10
Molecular Weight658.71 g/mol
Exact Mass658.30
IUPAC Name(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCOC(CN(Cc1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(C#N)C(=O)C1C2=O)CC(OC)OC)OC
InChIInChI=1S/C31H42N6O10/c1-36(2)25-24(40)21(28(33)43)26(41)30(14-32)27(42)22-23(39)20-16(9-29(22,34)13-31(25,30)35)15(7-8-17(20)38)10-37(11-18(44-3)45-4)12-19(46-5)47-6/h7-8,18-19,21-22,25,38H,9-13,34-35H2,1-6H3,(H2,33,43)/t21?,22?,25-,29-,30+,31-/m1/s1
InChIKeyQAGVGNGEXKJQJG-QDOQJDKYSA-N
XLogP-2.15
TPSA250.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91005819
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-cyclopentyl-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90779208
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91517804
methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate
CID 91178648
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90860030
methyl 2-[[3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
CID 91173572
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91414605
(4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-phenyl-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91040690
(4S,4aS,5aR,12aS)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90758434
(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90817554
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90993637
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90844387

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91458895) is (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is COC(CN(Cc1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(C#N)C(=O)C1C2=O)CC(OC)OC)OC.
What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The InChIKey is QAGVGNGEXKJQJG-QDOQJDKYSA-N. The full InChI is InChI=1S/C31H42N6O10/c1-36(2)25-24(40)21(28(33)43)26(41)30(14-32)27(42)22-23(39)20-16(9-29(22,34)13-31(25,30)35)15(7-8-17(20)38)10-37(11-18(44-3)45-4)12-19(46-5)47-6/h7-8,18-19,21-22,25,38H,9-13,34-35H2,1-6H3,(H2,33,43)/t21?,22?,25-,29-,30+,31-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 658.71 g/mol, XLogP of -2.15, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91458895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).