(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

C30H30N6O7 — CID 90758434

IUPAC(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(ccc(CNC(=O)c5ccccc5)c4O)C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C30H30N6O7/c1-36(2)23-22(39)18(26(32)42)24(40)29(13-31)25(41)19-21(38)17-15(10-28(19,33)12-30(23,29)34)8-9-16(20(17)37)11-35-27(43)14-6-4-3-5-7-14/h3-9,18-19,23,37H,10-12,33-34H2,1-2H3,(H2,32,42)(H,35,43)/t18?,19?,23-,28-,29+,30-/m1/s1
InChIKeyAQNPOGWHXJRQPT-QOARAMTPSA-N
MW586.61 g/mol
LogP-1.26
Rot. Bonds5

About (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

(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 (PubChem CID 90758434) has the molecular formula C30H30N6O7 and a molecular weight of 586.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90758434
Molecular FormulaC30H30N6O7
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC Name(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(ccc(CNC(=O)c5ccccc5)c4O)C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C30H30N6O7/c1-36(2)23-22(39)18(26(32)42)24(40)29(13-31)25(41)19-21(38)17-15(10-28(19,33)12-30(23,29)34)8-9-16(20(17)37)11-35-27(43)14-6-4-3-5-7-14/h3-9,18-19,23,37H,10-12,33-34H2,1-2H3,(H2,32,42)(H,35,43)/t18?,19?,23-,28-,29+,30-/m1/s1
InChIKeyAQNPOGWHXJRQPT-QOARAMTPSA-N
XLogP-1.26
TPSA239.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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-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
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995455
(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
(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-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91517804
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
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)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91414605
(4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91270131
N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4-(2-piperidin-1-ylethyl)-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
CID 91308727
2,2,2-trichloroethyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate
CID 91060009

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(C#N)C(=O)C3C(=O)c4c(ccc(CNC(=O)c5ccccc5)c4O)C[C@@]3(N)C[C@@]12N.
What is the InChIKey of (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?
The InChIKey is AQNPOGWHXJRQPT-QOARAMTPSA-N. The full InChI is InChI=1S/C30H30N6O7/c1-36(2)23-22(39)18(26(32)42)24(40)29(13-31)25(41)19-21(38)17-15(10-28(19,33)12-30(23,29)34)8-9-16(20(17)37)11-35-27(43)14-6-4-3-5-7-14/h3-9,18-19,23,37H,10-12,33-34H2,1-2H3,(H2,32,42)(H,35,43)/t18?,19?,23-,28-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.61 g/mol, XLogP of -1.26, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90758434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).