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

C29H36ClN3O7 — CID 123330531

IUPAC(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H36ClN3O7/c1-12-6-5-7-13(2)33(12)11-15-10-18(34)20-16(22(15)30)8-14-9-17-23(32(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(14)24(20)35/h10,12-14,17,19,21,23,34,40H,5-9,11H2,1-4H3,(H2,31,39)/t12-,13+,14-,17-,19?,21?,23-,29-/m0/s1
InChIKeyXHMFRKYLZBUMBL-ZFONXADKSA-N
MW574.07 g/mol
LogP1.28
Rot. Bonds4

About (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123330531) has the molecular formula C29H36ClN3O7 and a molecular weight of 574.07 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123330531
Molecular FormulaC29H36ClN3O7
Molecular Weight574.07 g/mol
Exact Mass573.22
IUPAC Name(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H36ClN3O7/c1-12-6-5-7-13(2)33(12)11-15-10-18(34)20-16(22(15)30)8-14-9-17-23(32(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(14)24(20)35/h10,12-14,17,19,21,23,34,40H,5-9,11H2,1-4H3,(H2,31,39)/t12-,13+,14-,17-,19?,21?,23-,29-/m0/s1
InChIKeyXHMFRKYLZBUMBL-ZFONXADKSA-N
XLogP1.28
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.07
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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-(dimethylamino)-8-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123844515
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123857354
(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
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)-7-chloro-4-(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 123652353
(4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123142237
(4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123340761
7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[(5-methoxy-1,3-dihydroisoindol-2-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91523959
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-8-[[methyl-[(3R)-oxolan-3-yl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123777578
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123330531) is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@@H]1CCC[C@H](C)N1Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XHMFRKYLZBUMBL-ZFONXADKSA-N. The full InChI is InChI=1S/C29H36ClN3O7/c1-12-6-5-7-13(2)33(12)11-15-10-18(34)20-16(22(15)30)8-14-9-17-23(32(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(14)24(20)35/h10,12-14,17,19,21,23,34,40H,5-9,11H2,1-4H3,(H2,31,39)/t12-,13+,14-,17-,19?,21?,23-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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 574.07 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[(2S,6R)-2,6-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 123330531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).