(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

C32H37N3O6 — CID 70790706

IUPAC(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
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(C)(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CNC6CC6)c5)c4CC3CC21
InChIInChI=1S/C32H37N3O6/c1-32(41)25-21(27(35(2)3)30(39)26(32)31(33)40)13-17-12-20-19(9-10-22(36)24(20)28(37)23(17)29(25)38)16-6-4-5-15(11-16)14-34-18-7-8-18/h4-6,9-11,17-18,21,25,27,34,36-37,39,41H,7-8,12-14H2,1-3H3,(H2,33,40)/t17?,21?,25?,27-,32?/m0/s1
InChIKeyDBGADCXSCRLLOH-SELBONMVSA-N
MW559.66 g/mol
LogP2.95
Rot. Bonds6

About (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

(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 (PubChem CID 70790706) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70790706
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Name(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
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(C)(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CNC6CC6)c5)c4CC3CC21
InChIInChI=1S/C32H37N3O6/c1-32(41)25-21(27(35(2)3)30(39)26(32)31(33)40)13-17-12-20-19(9-10-22(36)24(20)28(37)23(17)29(25)38)16-6-4-5-15(11-16)14-34-18-7-8-18/h4-6,9-11,17-18,21,25,27,34,36-37,39,41H,7-8,12-14H2,1-3H3,(H2,33,40)/t17?,21?,25?,27-,32?/m0/s1
InChIKeyDBGADCXSCRLLOH-SELBONMVSA-N
XLogP2.95
TPSA156.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 52.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790813
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
(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,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
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,12aR)-4-(dimethylamino)-7-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705671
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54686663
(4S,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylcarbamoyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475531
(4S,4aS,5aR,12aR)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749644
(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89278681
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749635

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(O)=C(C(N)=O)C(C)(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CNC6CC6)c5)c4CC3CC21.
What is the InChIKey of (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?
The InChIKey is DBGADCXSCRLLOH-SELBONMVSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-32(41)25-21(27(35(2)3)30(39)26(32)31(33)40)13-17-12-20-19(9-10-22(36)24(20)28(37)23(17)29(25)38)16-6-4-5-15(11-16)14-34-18-7-8-18/h4-6,9-11,17-18,21,25,27,34,36-37,39,41H,7-8,12-14H2,1-3H3,(H2,33,40)/t17?,21?,25?,27-,32?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 559.66 g/mol, XLogP of 2.95, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70790706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).