7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C33H41N3O8 — CID 70893287

IUPAC7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)C(O)(O)C4C(=O)C2=C3O)c1
InChIInChI=1S/C33H41N3O8/c1-6-36(7-2)15-16-8-11-23(44-5)19(12-16)18-9-10-22(37)25-20(18)13-17-14-21-26(30(39)24(17)29(25)38)33(42,43)27(32(34)41)31(40)28(21)35(3)4/h8-12,17,21,26,28,37-38,40,42-43H,6-7,13-15H2,1-5H3,(H2,34,41)
InChIKeyQYJHPNUEQVSGBM-UHFFFAOYSA-N
MW607.70 g/mol
LogP2.48
Rot. Bonds8

About 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 70893287) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID70893287
Molecular FormulaC33H41N3O8
Molecular Weight607.70 g/mol
Exact Mass607.29
IUPAC Name7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)C(O)(O)C4C(=O)C2=C3O)c1
InChIInChI=1S/C33H41N3O8/c1-6-36(7-2)15-16-8-11-23(44-5)19(12-16)18-9-10-22(37)25-20(18)13-17-14-21-26(30(39)24(17)29(25)38)33(42,43)27(32(34)41)31(40)28(21)35(3)4/h8-12,17,21,26,28,37-38,40,42-43H,6-7,13-15H2,1-5H3,(H2,34,41)
InChIKeyQYJHPNUEQVSGBM-UHFFFAOYSA-N
XLogP2.48
TPSA177.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aR)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184282
(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475269
(1S,4S)-1-cyclopropyl-4-(dimethylamino)-3,10,11-trihydroxy-7-[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
CID 70799170
4-(dimethylamino)-1,1,3,10,11-pentahydroxy-7-[3-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796955
(4S)-7-[3-[(cyclopropylamino)methyl]phenyl]-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790706
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85338203
ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate
CID 137475990
(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91106911
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70295405
(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
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632477
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

Frequently Asked Questions

What is the IUPAC name of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 70893287) is 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(O)=C(C(N)=O)C(O)(O)C4C(=O)C2=C3O)c1.
What is the InChIKey of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is QYJHPNUEQVSGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-6-36(7-2)15-16-8-11-23(44-5)19(12-16)18-9-10-22(37)25-20(18)13-17-14-21-26(30(39)24(17)29(25)38)33(42,43)27(32(34)41)31(40)28(21)35(3)4/h8-12,17,21,26,28,37-38,40,42-43H,6-7,13-15H2,1-5H3,(H2,34,41).
What are the key properties of 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 607.70 g/mol, XLogP of 2.48, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-1,1,3,10,11-pentahydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 70893287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).