(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H34N4O8 — CID 54728609

IUPAC(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C31H34N4O8/c1-13-8-6-7-9-15(13)30(42)33-18-12-19(34(2)3)16-10-14-11-17-23(35(4)5)26(38)22(29(32)41)28(40)31(17,43)27(39)20(14)25(37)21(16)24(18)36/h6-9,12,14,17,23,36-37,40,43H,10-11H2,1-5H3,(H2,32,41)(H,33,42)/t14?,17?,23-,31-/m0/s1
InChIKeyDQRRRTXDNZWPEN-KEXZYQTQSA-N
MW590.63 g/mol
LogP1.59
Rot. Bonds5

About (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54728609) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54728609
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC Name(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C31H34N4O8/c1-13-8-6-7-9-15(13)30(42)33-18-12-19(34(2)3)16-10-14-11-17-23(35(4)5)26(38)22(29(32)41)28(40)31(17,43)27(39)20(14)25(37)21(16)24(18)36/h6-9,12,14,17,23,36-37,40,43H,10-11H2,1-5H3,(H2,32,41)(H,33,42)/t14?,17?,23-,31-/m0/s1
InChIKeyDQRRRTXDNZWPEN-KEXZYQTQSA-N
XLogP1.59
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54728609) is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.
What is the InChIKey of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DQRRRTXDNZWPEN-KEXZYQTQSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-13-8-6-7-9-15(13)30(42)33-18-12-19(34(2)3)16-10-14-11-17-23(35(4)5)26(38)22(29(32)41)28(40)31(17,43)27(39)20(14)25(37)21(16)24(18)36/h6-9,12,14,17,23,36-37,40,43H,10-11H2,1-5H3,(H2,32,41)(H,33,42)/t14?,17?,23-,31-/m0/s1.
What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 590.63 g/mol, XLogP of 1.59, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54728609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).