N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C31H30N4O8 — CID 89278684

IUPACN-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)C6CC=NO6)cc5)c4CC3CC21
InChIInChI=1S/C31H30N4O8/c1-35(2)25-18-12-14-11-17-16(13-3-5-15(6-4-13)34-31(42)20-9-10-33-43-20)7-8-19(36)22(17)26(37)21(14)27(38)23(18)28(39)24(29(25)40)30(32)41/h3-8,10,14,18,20,23,25,36-37,40H,9,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14?,18?,20?,23?,25-/m0/s1
InChIKeyYVCWFRSFEKHXIR-DTADDYPISA-N
MW586.60 g/mol
LogP2.23
Rot. Bonds5

About N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 89278684) has the molecular formula C31H30N4O8 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID89278684
Molecular FormulaC31H30N4O8
Molecular Weight586.60 g/mol
Exact Mass586.21
IUPAC NameN-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)C6CC=NO6)cc5)c4CC3CC21
InChIInChI=1S/C31H30N4O8/c1-35(2)25-18-12-14-11-17-16(13-3-5-15(6-4-13)34-31(42)20-9-10-33-43-20)7-8-19(36)22(17)26(37)21(14)27(38)23(18)28(39)24(29(25)40)30(32)41/h3-8,10,14,18,20,23,25,36-37,40H,9,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14?,18?,20?,23?,25-/m0/s1
InChIKeyYVCWFRSFEKHXIR-DTADDYPISA-N
XLogP2.23
TPSA191.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790686
(4R,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476258
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
CID 58632419
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034

Frequently Asked Questions

What is the IUPAC name of N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 89278684) is N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)C6CC=NO6)cc5)c4CC3CC21.
What is the InChIKey of N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YVCWFRSFEKHXIR-DTADDYPISA-N. The full InChI is InChI=1S/C31H30N4O8/c1-35(2)25-18-12-14-11-17-16(13-3-5-15(6-4-13)34-31(42)20-9-10-33-43-20)7-8-19(36)22(17)26(37)21(14)27(38)23(18)28(39)24(29(25)40)30(32)41/h3-8,10,14,18,20,23,25,36-37,40H,9,11-12H2,1-2H3,(H2,32,41)(H,34,42)/t14?,18?,20?,23?,25-/m0/s1.
What are the key properties of N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 2.23, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 89278684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).