(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H42N4O7 — CID 123786869

IUPAC(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC1CC(C)CN(Cc2cc(O)c3c(c2N(C)C)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)C1
InChIInChI=1S/C31H42N4O7/c1-14-7-15(2)12-35(11-14)13-17-10-20(36)22-18(24(17)33(3)4)8-16-9-19-25(34(5)6)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h10,14-16,19,21,23,25,36,42H,7-9,11-13H2,1-6H3,(H2,32,41)/t14?,15?,16-,19-,21?,23?,25-,31-/m0/s1
InChIKeyCYERTXMDRVUADB-AVDDNAKVSA-N
MW582.70 g/mol
LogP0.41
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123786869) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123786869
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC1CC(C)CN(Cc2cc(O)c3c(c2N(C)C)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)C1
InChIInChI=1S/C31H42N4O7/c1-14-7-15(2)12-35(11-14)13-17-10-20(36)22-18(24(17)33(3)4)8-16-9-19-25(34(5)6)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h10,14-16,19,21,23,25,36,42H,7-9,11-13H2,1-6H3,(H2,32,41)/t14?,15?,16-,19-,21?,23?,25-,31-/m0/s1
InChIKeyCYERTXMDRVUADB-AVDDNAKVSA-N
XLogP0.41
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(4,4-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123908237
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[(4-methylpiperidin-1-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123528721
(4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123755979
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90985485
(4S,4aS,5aR,12aS)-8-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123568768
(4S,4aS,5aR,12aS)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253348
(4S,4aS,5aR,12aS)-8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123485019
(4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123580181
8-(azocan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91360347
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123839397
(4S,4aS,5aR,12aS)-8-(aminomethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123853314
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(2,5-dimethylpyrrolidin-1-yl)methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123332683

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123786869) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1CC(C)CN(Cc2cc(O)c3c(c2N(C)C)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)C1.
What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is CYERTXMDRVUADB-AVDDNAKVSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-14-7-15(2)12-35(11-14)13-17-10-20(36)22-18(24(17)33(3)4)8-16-9-19-25(34(5)6)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h10,14-16,19,21,23,25,36,42H,7-9,11-13H2,1-6H3,(H2,32,41)/t14?,15?,16-,19-,21?,23?,25-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123786869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).