(4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H42N4O7 — CID 91014650

IUPAC(4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccccc2C(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C34H42N4O7/c1-33(2,3)19-11-9-8-10-16(19)15-36-21-14-22(37(4)5)18-12-17-13-20-26(38(6)7)29(41)25(32(35)44)31(43)34(20,45)30(42)23(17)28(40)24(18)27(21)39/h8-11,14,17,20,23,25-26,36,39,45H,12-13,15H2,1-7H3,(H2,35,44)/t17-,20-,23?,25?,26-,34-/m1/s1
InChIKeyLLHDXDJKZKHGMS-WJVGHBSISA-N
MW618.73 g/mol
LogP1.84
Rot. Bonds6

About (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91014650) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91014650
Molecular FormulaC34H42N4O7
Molecular Weight618.73 g/mol
Exact Mass618.31
IUPAC Name(4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccccc2C(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C34H42N4O7/c1-33(2,3)19-11-9-8-10-16(19)15-36-21-14-22(37(4)5)18-12-17-13-20-26(38(6)7)29(41)25(32(35)44)31(43)34(20,45)30(42)23(17)28(40)24(18)27(21)39/h8-11,14,17,20,23,25-26,36,39,45H,12-13,15H2,1-7H3,(H2,35,44)/t17-,20-,23?,25?,26-,34-/m1/s1
InChIKeyLLHDXDJKZKHGMS-WJVGHBSISA-N
XLogP1.84
TPSA170.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91417503
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123663685
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91385065
(4S,12aS)-9-benzamido-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57160148
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(2-hydroxybutylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90944900
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid
CID 91447190
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91135599
(4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414820
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[(2-fluorophenyl)methylamino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90913677
(4R,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91047294

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91014650) is (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NCc2ccccc2C(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is LLHDXDJKZKHGMS-WJVGHBSISA-N. The full InChI is InChI=1S/C34H42N4O7/c1-33(2,3)19-11-9-8-10-16(19)15-36-21-14-22(37(4)5)18-12-17-13-20-26(38(6)7)29(41)25(32(35)44)31(43)34(20,45)30(42)23(17)28(40)24(18)27(21)39/h8-11,14,17,20,23,25-26,36,39,45H,12-13,15H2,1-7H3,(H2,35,44)/t17-,20-,23?,25?,26-,34-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 618.73 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91014650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).