(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C35H31F3N2O7 — CID 134170212

IUPAC(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H31F3N2O7/c1-40(2)28-23-15-19-14-22-21(18-8-10-20(11-9-18)35(36,37)38)12-13-24(41)26(22)29(42)25(19)31(43)34(23,46)32(44)27(33(39)45)30(28)47-16-17-6-4-3-5-7-17/h3-13,19,23,28,41-42,46H,14-16H2,1-2H3,(H2,39,45)/t19-,23-,28+,34-/m0/s1
InChIKeyPIKIJBSHOHHFGQ-YMVMJBAZSA-N
MW648.63 g/mol
LogP4.31
Rot. Bonds6

About (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 134170212) has the molecular formula C35H31F3N2O7 and a molecular weight of 648.63 g/mol. Its IUPAC name is (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID134170212
Molecular FormulaC35H31F3N2O7
Molecular Weight648.63 g/mol
Exact Mass648.21
IUPAC Name(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H31F3N2O7/c1-40(2)28-23-15-19-14-22-21(18-8-10-20(11-9-18)35(36,37)38)12-13-24(41)26(22)29(42)25(19)31(43)34(23,46)32(44)27(33(39)45)30(28)47-16-17-6-4-3-5-7-17/h3-13,19,23,28,41-42,46H,14-16H2,1-2H3,(H2,39,45)/t19-,23-,28+,34-/m0/s1
InChIKeyPIKIJBSHOHHFGQ-YMVMJBAZSA-N
XLogP4.31
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.63
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-1,12-dioxo-3-phenylmethoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 159146469
(4R,4aR,5aR,12aS)-4-(dimethylamino)-11,12a-dihydroxy-1,12-dioxo-3,10-bis(phenylmethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476298
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxymethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476426
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632660
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[3-[methoxy(methyl)amino]-2-oxopropyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504923
(4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476449
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461455
(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475980
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-(hydroxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518798
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461437

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 134170212) is (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(OCc2ccccc2)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PIKIJBSHOHHFGQ-YMVMJBAZSA-N. The full InChI is InChI=1S/C35H31F3N2O7/c1-40(2)28-23-15-19-14-22-21(18-8-10-20(11-9-18)35(36,37)38)12-13-24(41)26(22)29(42)25(19)31(43)34(23,46)32(44)27(33(39)45)30(28)47-16-17-6-4-3-5-7-17/h3-13,19,23,28,41-42,46H,14-16H2,1-2H3,(H2,39,45)/t19-,23-,28+,34-/m0/s1.
What are the key properties of (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 648.63 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 134170212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).