(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

C34H37N3O7 — CID 58676845

IUPAC(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
SMILESCC1C=CC(C)N1Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C34H37N3O7/c1-16-5-6-17(2)37(16)15-18-7-9-19(10-8-18)21-11-12-24(38)26-22(21)13-20-14-23-28(36(3)4)30(40)27(33(35)43)32(42)34(23,44)31(41)25(20)29(26)39/h5-12,16-17,20,23,28,38-39,42,44H,13-15H2,1-4H3,(H2,35,43)/t16?,17?,20-,23-,28-,34-/m0/s1
InChIKeySAWVEDGHWFVNFM-QHURVPQMSA-N
MW599.68 g/mol
LogP2.78
Rot. Bonds5

About (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

(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 (PubChem CID 58676845) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58676845
Molecular FormulaC34H37N3O7
Molecular Weight599.68 g/mol
Exact Mass599.26
IUPAC Name(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
SMILESCC1C=CC(C)N1Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C34H37N3O7/c1-16-5-6-17(2)37(16)15-18-7-9-19(10-8-18)21-11-12-24(38)26-22(21)13-20-14-23-28(36(3)4)30(40)27(33(35)43)32(42)34(23,44)31(41)25(20)29(26)39/h5-12,16-17,20,23,28,38-39,42,44H,13-15H2,1-4H3,(H2,35,43)/t16?,17?,20-,23-,28-,34-/m0/s1
InChIKeySAWVEDGHWFVNFM-QHURVPQMSA-N
XLogP2.78
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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
(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,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
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698657
(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
(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
(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,4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 161407638
4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 76777877

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C=CC(C)N1Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.
What is the InChIKey of (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?
The InChIKey is SAWVEDGHWFVNFM-QHURVPQMSA-N. The full InChI is InChI=1S/C34H37N3O7/c1-16-5-6-17(2)37(16)15-18-7-9-19(10-8-18)21-11-12-24(38)26-22(21)13-20-14-23-28(36(3)4)30(40)27(33(35)43)32(42)34(23,44)31(41)25(20)29(26)39/h5-12,16-17,20,23,28,38-39,42,44H,13-15H2,1-4H3,(H2,35,43)/t16?,17?,20-,23-,28-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.68 g/mol, XLogP of 2.78, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58676845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).