(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

C36H37N3O8 — CID 58632660

IUPAC(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
SMILESCOc1ccc(CNCc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)cc2)cc1
InChIInChI=1S/C36H37N3O8/c1-39(2)30-25-15-21-14-24-23(20-8-4-18(5-9-20)16-38-17-19-6-10-22(47-3)11-7-19)12-13-26(40)28(24)31(41)27(21)33(43)36(25,46)34(44)29(32(30)42)35(37)45/h4-13,21,25,30,38,40-41,44,46H,14-17H2,1-3H3,(H2,37,45)/t21-,25-,30?,36-/m0/s1
InChIKeyBUJVOTQAOMPRTB-XNUITPEHSA-N
MW639.71 g/mol
LogP2.93
Rot. Bonds8

About (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

(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 (PubChem CID 58632660) has the molecular formula C36H37N3O8 and a molecular weight of 639.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58632660
Molecular FormulaC36H37N3O8
Molecular Weight639.71 g/mol
Exact Mass639.26
IUPAC Name(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
SMILESCOc1ccc(CNCc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)cc2)cc1
InChIInChI=1S/C36H37N3O8/c1-39(2)30-25-15-21-14-24-23(20-8-4-18(5-9-20)16-38-17-19-6-10-22(47-3)11-7-19)12-13-26(40)28(24)31(41)27(21)33(43)36(25,46)34(44)29(32(30)42)35(37)45/h4-13,21,25,30,38,40-41,44,46H,14-17H2,1-3H3,(H2,37,45)/t21-,25-,30?,36-/m0/s1
InChIKeyBUJVOTQAOMPRTB-XNUITPEHSA-N
XLogP2.93
TPSA182.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,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
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
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
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475288
2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
CID 54691890
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170186
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691971
(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)-7-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518807
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[(2,5-dimethyl-2,5-dihydropyrrol-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676845

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CNCc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is BUJVOTQAOMPRTB-XNUITPEHSA-N. The full InChI is InChI=1S/C36H37N3O8/c1-39(2)30-25-15-21-14-24-23(20-8-4-18(5-9-20)16-38-17-19-6-10-22(47-3)11-7-19)12-13-26(40)28(24)31(41)27(21)33(43)36(25,46)34(44)29(32(30)42)35(37)45/h4-13,21,25,30,38,40-41,44,46H,14-17H2,1-3H3,(H2,37,45)/t21-,25-,30?,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.71 g/mol, XLogP of 2.93, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58632660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).