(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

C32H34N8O6 — CID 90844387

IUPAC(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
SMILESCN(C)c1cc(NCc2ccc(C#N)cc2)c(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
InChIInChI=1S/C32H34N8O6/c1-39(2)19-9-18(38-12-16-7-5-15(11-33)6-8-16)23(41)20-17(19)10-30(36)13-32(37)26(40(3)4)25(43)21(29(35)46)27(44)31(32,14-34)28(45)22(30)24(20)42/h5-9,21-22,26,38,41H,10,12-13,36-37H2,1-4H3,(H2,35,46)/t21?,22?,26-,30-,31+,32-/m1/s1
InChIKeyCACQSEAAOWUMBB-VYRHAEQMSA-N
MW626.67 g/mol
LogP-0.64
Rot. Bonds6

About (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

(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 (PubChem CID 90844387) has the molecular formula C32H34N8O6 and a molecular weight of 626.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90844387
Molecular FormulaC32H34N8O6
Molecular Weight626.67 g/mol
Exact Mass626.26
IUPAC Name(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
SMILESCN(C)c1cc(NCc2ccc(C#N)cc2)c(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
InChIInChI=1S/C32H34N8O6/c1-39(2)19-9-18(38-12-16-7-5-15(11-33)6-8-16)23(41)20-17(19)10-30(36)13-32(37)26(40(3)4)25(43)21(29(35)46)27(44)31(32,14-34)28(45)22(30)24(20)42/h5-9,21-22,26,38,41H,10,12-13,36-37H2,1-4H3,(H2,35,46)/t21?,22?,26-,30-,31+,32-/m1/s1
InChIKeyCACQSEAAOWUMBB-VYRHAEQMSA-N
XLogP-0.64
TPSA249.73 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate
CID 91002799
(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-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91160417
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90727510
(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,5aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-9-[(4-propan-2-ylphenyl)methylamino]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90897009
(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
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-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
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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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1cc(NCc2ccc(C#N)cc2)c(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.
What is the InChIKey of (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?
The InChIKey is CACQSEAAOWUMBB-VYRHAEQMSA-N. The full InChI is InChI=1S/C32H34N8O6/c1-39(2)19-9-18(38-12-16-7-5-15(11-33)6-8-16)23(41)20-17(19)10-30(36)13-32(37)26(40(3)4)25(43)21(29(35)46)27(44)31(32,14-34)28(45)22(30)24(20)42/h5-9,21-22,26,38,41H,10,12-13,36-37H2,1-4H3,(H2,35,46)/t21?,22?,26-,30-,31+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.67 g/mol, XLogP of -0.64, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90844387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).