(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C34H39N7O8 — CID 59995247

IUPAC(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)[C@@H](O)[C@]2(N)[C@H]3N)cc1CN1CCCC1
InChIInChI=1S/C34H39N7O8/c1-40(2)27-25(44)21(30(37)47)28(45)32(14-35)29(46)22-24(43)20-18(26(36)33(22,38)31(48)34(27,32)39)8-7-17(23(20)42)15-6-9-19(49-3)16(12-15)13-41-10-4-5-11-41/h6-9,12,26-27,31,42-43,45,48H,4-5,10-11,13,36,38-39H2,1-3H3,(H2,37,47)/t26-,27+,31-,32-,33+,34-/m0/s1
InChIKeyJHRPKBSXKYXUMX-KHZGDVNHSA-N
MW673.73 g/mol
LogP-0.40
Rot. Bonds6

About (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995247) has the molecular formula C34H39N7O8 and a molecular weight of 673.73 g/mol. Its IUPAC name is (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995247
Molecular FormulaC34H39N7O8
Molecular Weight673.73 g/mol
Exact Mass673.29
IUPAC Name(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)[C@@H](O)[C@]2(N)[C@H]3N)cc1CN1CCCC1
InChIInChI=1S/C34H39N7O8/c1-40(2)27-25(44)21(30(37)47)28(45)32(14-35)29(46)22-24(43)20-18(26(36)33(22,38)31(48)34(27,32)39)8-7-17(23(20)42)15-6-9-19(49-3)16(12-15)13-41-10-4-5-11-41/h6-9,12,26-27,31,42-43,45,48H,4-5,10-11,13,36,38-39H2,1-3H3,(H2,37,47)/t26-,27+,31-,32-,33+,34-/m0/s1
InChIKeyJHRPKBSXKYXUMX-KHZGDVNHSA-N
XLogP-0.40
TPSA275.71 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.73
LogP ≤ 5-0.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate
CID 59995364
(4R,4aS,5R,5aS,6S,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461136
(5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide
CID 70801755
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995164
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123266040
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505927
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-fluoro-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995175
(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995215
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995188
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184580
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995458
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995451

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995247) is (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is COc1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)[C@@H](O)[C@]2(N)[C@H]3N)cc1CN1CCCC1.
What is the InChIKey of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is JHRPKBSXKYXUMX-KHZGDVNHSA-N. The full InChI is InChI=1S/C34H39N7O8/c1-40(2)27-25(44)21(30(37)47)28(45)32(14-35)29(46)22-24(43)20-18(26(36)33(22,38)31(48)34(27,32)39)8-7-17(23(20)42)15-6-9-19(49-3)16(12-15)13-41-10-4-5-11-41/h6-9,12,26-27,31,42-43,45,48H,4-5,10-11,13,36,38-39H2,1-3H3,(H2,37,47)/t26-,27+,31-,32-,33+,34-/m0/s1.
What are the key properties of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 673.73 g/mol, XLogP of -0.40, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).