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

C32H30N2O7 — CID 58647739

IUPAC(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)(C)c1cc(-c2cnc3ccccc3c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C32H30N2O7/c1-31(2,3)20-12-18(16-8-14-6-4-5-7-21(14)34-13-16)19-10-15-9-17-11-22(35)25(30(33)40)29(39)32(17,41)28(38)23(15)27(37)24(19)26(20)36/h4-8,12-13,15,17,36-37,39,41H,9-11H2,1-3H3,(H2,33,40)/t15-,17+,32+/m1/s1
InChIKeyDCQNWFVXEAIGSN-HXXABOLISA-N
MW554.60 g/mol
LogP3.94
Rot. Bonds2

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

(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647739) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647739
Molecular FormulaC32H30N2O7
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)(C)c1cc(-c2cnc3ccccc3c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C32H30N2O7/c1-31(2,3)20-12-18(16-8-14-6-4-5-7-21(14)34-13-16)19-10-15-9-17-11-22(35)25(30(33)40)29(39)32(17,41)28(38)23(15)27(37)24(19)26(20)36/h4-8,12-13,15,17,36-37,39,41H,9-11H2,1-3H3,(H2,33,40)/t15-,17+,32+/m1/s1
InChIKeyDCQNWFVXEAIGSN-HXXABOLISA-N
XLogP3.94
TPSA171.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-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 (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647739) is (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)(C)c1cc(-c2cnc3ccccc3c2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DCQNWFVXEAIGSN-HXXABOLISA-N. The full InChI is InChI=1S/C32H30N2O7/c1-31(2,3)20-12-18(16-8-14-6-4-5-7-21(14)34-13-16)19-10-15-9-17-11-22(35)25(30(33)40)29(39)32(17,41)28(38)23(15)27(37)24(19)26(20)36/h4-8,12-13,15,17,36-37,39,41H,9-11H2,1-3H3,(H2,33,40)/t15-,17+,32+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 3.94, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).