(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H31N3O7 — CID 69479060

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C(C)c1cc(-c2cnc3ccccc3c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C33H31N3O7/c1-14(2)18-12-19(17-9-15-7-5-6-8-22(15)35-13-17)20-10-16-11-21-26(36(3)4)29(39)25(32(34)42)31(41)33(21,43)30(40)23(16)28(38)24(20)27(18)37/h5-9,12-13,16,21,26,37-38,41,43H,1,10-11H2,2-4H3,(H2,34,42)/t16-,21-,26-,33-/m0/s1
InChIKeyFKDMQCANRGGEIU-CEXFNUOCSA-N
MW581.63 g/mol
LogP3.21
Rot. Bonds4

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 69479060) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID69479060
Molecular FormulaC33H31N3O7
Molecular Weight581.63 g/mol
Exact Mass581.22
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C(C)c1cc(-c2cnc3ccccc3c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C33H31N3O7/c1-14(2)18-12-19(17-9-15-7-5-6-8-22(15)35-13-17)20-10-16-11-21-26(36(3)4)29(39)25(32(34)42)31(41)33(21,43)30(40)23(16)28(38)24(20)27(18)37/h5-9,12-13,16,21,26,37-38,41,43H,1,10-11H2,2-4H3,(H2,34,42)/t16-,21-,26-,33-/m0/s1
InChIKeyFKDMQCANRGGEIU-CEXFNUOCSA-N
XLogP3.21
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 69479060) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C(C)c1cc(-c2cnc3ccccc3c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FKDMQCANRGGEIU-CEXFNUOCSA-N. The full InChI is InChI=1S/C33H31N3O7/c1-14(2)18-12-19(17-9-15-7-5-6-8-22(15)35-13-17)20-10-16-11-21-26(36(3)4)29(39)25(32(34)42)31(41)33(21,43)30(40)23(16)28(38)24(20)27(18)37/h5-9,12-13,16,21,26,37-38,41,43H,1,10-11H2,2-4H3,(H2,34,42)/t16-,21-,26-,33-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 3.21, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 69479060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).