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

C30H39N5O8 — CID 54751532

IUPACN-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCN(C)c1cc(NC(=O)C2CCCCN2C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H39N5O8/c1-33(2)18-12-16(32-29(42)17-8-6-7-9-35(17)5)23(36)20-14(18)10-13-11-15-22(34(3)4)25(38)21(28(31)41)27(40)30(15,43)26(39)19(13)24(20)37/h12-13,15,17,22,36-37,40,43H,6-11H2,1-5H3,(H2,31,41)(H,32,42)/t13-,15-,17?,22-,30-/m0/s1
InChIKeyVOVFNCCNKARQKV-LMFGTIGASA-N
MW597.67 g/mol
LogP0.45
Rot. Bonds5

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

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 54751532) has the molecular formula C30H39N5O8 and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID54751532
Molecular FormulaC30H39N5O8
Molecular Weight597.67 g/mol
Exact Mass597.28
IUPAC NameN-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCN(C)c1cc(NC(=O)C2CCCCN2C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H39N5O8/c1-33(2)18-12-16(32-29(42)17-8-6-7-9-35(17)5)23(36)20-14(18)10-13-11-15-22(34(3)4)25(38)21(28(31)41)27(40)30(15,43)26(39)19(13)24(20)37/h12-13,15,17,22,36-37,40,43H,6-11H2,1-5H3,(H2,31,41)(H,32,42)/t13-,15-,17?,22-,30-/m0/s1
InChIKeyVOVFNCCNKARQKV-LMFGTIGASA-N
XLogP0.45
TPSA196.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-4-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide
CID 54732648
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-propylpyrrolidine-2-carboxamide
CID 67198493
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 67197276
(4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54748540
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028
(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
CID 56949886
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 70206414
(4S,12aR)-9-[(2-aminoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54676018
(4S,12aR)-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721252
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704423
N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide
CID 71025013

Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide (CID 54751532) is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide is CN(C)c1cc(NC(=O)C2CCCCN2C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is VOVFNCCNKARQKV-LMFGTIGASA-N. The full InChI is InChI=1S/C30H39N5O8/c1-33(2)18-12-16(32-29(42)17-8-6-7-9-35(17)5)23(36)20-14(18)10-13-11-15-22(34(3)4)25(38)21(28(31)41)27(40)30(15,43)26(39)19(13)24(20)37/h12-13,15,17,22,36-37,40,43H,6-11H2,1-5H3,(H2,31,41)(H,32,42)/t13-,15-,17?,22-,30-/m0/s1.
What are the key properties of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide?
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 0.45, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 54751532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).