(4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H39N5O8 — CID 57129040

IUPAC(4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=CCNC(C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)c1ccc(N(C)C)cc1
InChIInChI=1S/C34H39N5O8/c1-6-13-36-25(16-7-10-19(11-8-16)38(2)3)33(46)37-21-12-9-17-14-18-15-20-26(39(4)5)29(42)24(32(35)45)31(44)34(20,47)30(43)23(18)28(41)22(17)27(21)40/h6-12,18,20,23-26,36,40,47H,1,13-15H2,2-5H3,(H2,35,45)(H,37,46)/t18?,20?,23?,24?,25?,26-,34-/m0/s1
InChIKeyKFAGFXXMHKIWKS-IUONCMPJSA-N
MW645.71 g/mol
LogP0.39
Rot. Bonds9

About (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57129040) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57129040
Molecular FormulaC34H39N5O8
Molecular Weight645.71 g/mol
Exact Mass645.28
IUPAC Name(4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=CCNC(C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)c1ccc(N(C)C)cc1
InChIInChI=1S/C34H39N5O8/c1-6-13-36-25(16-7-10-19(11-8-16)38(2)3)33(46)37-21-12-9-17-14-18-15-20-26(39(4)5)29(42)24(32(35)45)31(44)34(20,47)30(43)23(18)28(41)22(17)27(21)40/h6-12,18,20,23-26,36,40,47H,1,13-15H2,2-5H3,(H2,35,45)(H,37,46)/t18?,20?,23?,24?,25?,26-,34-/m0/s1
InChIKeyKFAGFXXMHKIWKS-IUONCMPJSA-N
XLogP0.39
TPSA199.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-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,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57225195
(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57240718
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57275325
2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 123797607
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57301045
N-[(5aS,6aR,7R,10aR)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1,2-oxazole-5-carboxamide
CID 91007559
(4S,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91345847
(4S)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91484843
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90954026
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(6aS,10S,10aS,11aR)-3,10-bis(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123615736
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91353533

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57129040) is (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=CCNC(C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)c1ccc(N(C)C)cc1.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is KFAGFXXMHKIWKS-IUONCMPJSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-6-13-36-25(16-7-10-19(11-8-16)38(2)3)33(46)37-21-12-9-17-14-18-15-20-26(39(4)5)29(42)24(32(35)45)31(44)34(20,47)30(43)23(18)28(41)22(17)27(21)40/h6-12,18,20,23-26,36,40,47H,1,13-15H2,2-5H3,(H2,35,45)(H,37,46)/t18?,20?,23?,24?,25?,26-,34-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 645.71 g/mol, XLogP of 0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)phenyl]-2-(prop-2-enylamino)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57129040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).