(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C31H29N3O7 — CID 70924328

IUPAC(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc6ccccc6c5)c4C[C@@]3(C)C[C@@H]12
InChIInChI=1S/C31H29N3O7/c1-30-11-17-16(15-10-14-6-4-5-7-19(14)33-13-15)8-9-20(35)21(17)25(36)23(30)28(39)31(41)18(12-30)24(34(2)3)26(37)22(27(31)38)29(32)40/h4-10,13,18,24,35-36,38,41H,11-12H2,1-3H3,(H2,32,40)/t18-,24+,30-,31+/m0/s1
InChIKeyHDYFXTRFFMQMCI-RZPVVIRLSA-N
MW555.59 g/mol
LogP2.57
Rot. Bonds3

About (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 70924328) has the molecular formula C31H29N3O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide
PubChem CID70924328
Molecular FormulaC31H29N3O7
Molecular Weight555.59 g/mol
Exact Mass555.20
IUPAC Name(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc6ccccc6c5)c4C[C@@]3(C)C[C@@H]12
InChIInChI=1S/C31H29N3O7/c1-30-11-17-16(15-10-14-6-4-5-7-19(14)33-13-15)8-9-20(35)21(17)25(36)23(30)28(39)31(41)18(12-30)24(34(2)3)26(37)22(27(31)38)29(32)40/h4-10,13,18,24,35-36,38,41H,11-12H2,1-3H3,(H2,32,40)/t18-,24+,30-,31+/m0/s1
InChIKeyHDYFXTRFFMQMCI-RZPVVIRLSA-N
XLogP2.57
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 70924328) is (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnc6ccccc6c5)c4C[C@@]3(C)C[C@@H]12.
What is the InChIKey of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is HDYFXTRFFMQMCI-RZPVVIRLSA-N. The full InChI is InChI=1S/C31H29N3O7/c1-30-11-17-16(15-10-14-6-4-5-7-19(14)33-13-15)8-9-20(35)21(17)25(36)23(30)28(39)31(41)18(12-30)24(34(2)3)26(37)22(27(31)38)29(32)40/h4-10,13,18,24,35-36,38,41H,11-12H2,1-3H3,(H2,32,40)/t18-,24+,30-,31+/m0/s1.
What are the key properties of (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 2.57, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-7-quinolin-3-yl-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 70924328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).