N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide

C31H28N4O9 — CID 137475823

IUPACN-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(NC(=O)c6ccno6)c5)c4C[C@@H]3C[C@@H]12
InChIInChI=1S/C31H28N4O9/c1-35(2)24-18-12-14-11-17-16(13-4-3-5-15(10-13)34-30(42)20-8-9-33-44-20)6-7-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41/h3-10,14,18,24,36-37,40,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14-,18+,24-,31+/m1/s1
InChIKeyNALBCLNQSGXPJB-HRGNNRHYSA-N
MW600.58 g/mol
LogP1.87
Rot. Bonds5

About N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide

N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 137475823) has the molecular formula C31H28N4O9 and a molecular weight of 600.58 g/mol. Its IUPAC name is N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID137475823
Molecular FormulaC31H28N4O9
Molecular Weight600.58 g/mol
Exact Mass600.19
IUPAC NameN-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(NC(=O)c6ccno6)c5)c4C[C@@H]3C[C@@H]12
InChIInChI=1S/C31H28N4O9/c1-35(2)24-18-12-14-11-17-16(13-4-3-5-15(10-13)34-30(42)20-8-9-33-44-20)6-7-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41/h3-10,14,18,24,36-37,40,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14-,18+,24-,31+/m1/s1
InChIKeyNALBCLNQSGXPJB-HRGNNRHYSA-N
XLogP1.87
TPSA216.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide (CID 137475823) is N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-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(-c5cccc(NC(=O)c6ccno6)c5)c4C[C@@H]3C[C@@H]12.
What is the InChIKey of N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is NALBCLNQSGXPJB-HRGNNRHYSA-N. The full InChI is InChI=1S/C31H28N4O9/c1-35(2)24-18-12-14-11-17-16(13-4-3-5-15(10-13)34-30(42)20-8-9-33-44-20)6-7-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41/h3-10,14,18,24,36-37,40,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14-,18+,24-,31+/m1/s1.
What are the key properties of N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide?
N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 600.58 g/mol, XLogP of 1.87, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 137475823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).