(4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

C29H28ClN3O9 — CID 54722401

IUPAC(4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
SMILESCN(C)c1cc(CNC(=O)Oc2ccc(Cl)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C29H28ClN3O9/c1-33(2)18-9-13(11-32-28(40)42-16-5-3-15(30)4-6-16)23(35)21-17(18)8-12-7-14-10-19(34)22(27(31)39)26(38)29(14,41)25(37)20(12)24(21)36/h3-6,9,12,14,35-36,38,41H,7-8,10-11H2,1-2H3,(H2,31,39)(H,32,40)
InChIKeyDIBXHJZUBCWUGQ-UHFFFAOYSA-N
MW598.01 g/mol
LogP2.43
Rot. Bonds5

About (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate

(4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (PubChem CID 54722401) has the molecular formula C29H28ClN3O9 and a molecular weight of 598.01 g/mol. Its IUPAC name is (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
PubChem CID54722401
Molecular FormulaC29H28ClN3O9
Molecular Weight598.01 g/mol
Exact Mass597.15
IUPAC Name(4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
SMILESCN(C)c1cc(CNC(=O)Oc2ccc(Cl)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C29H28ClN3O9/c1-33(2)18-9-13(11-32-28(40)42-16-5-3-15(30)4-6-16)23(35)21-17(18)8-12-7-14-10-19(34)22(27(31)39)26(38)29(14,41)25(37)20(12)24(21)36/h3-6,9,12,14,35-36,38,41H,7-8,10-11H2,1-2H3,(H2,31,39)(H,32,40)
InChIKeyDIBXHJZUBCWUGQ-UHFFFAOYSA-N
XLogP2.43
TPSA199.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate with MolForge

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Related Compounds

(4-bromophenyl) N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 58647884
2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 58647460
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
(4-chlorophenyl) N-[[9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 23572494
(4aS,5aR,12aR)-7-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648015
(12aR)-7-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166139510
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647797
(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647492
(4-bromophenyl) N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 54681096
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647378
2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 160712796
ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?
The IUPAC name of (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate (CID 54722401) is (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate.
What is the SMILES notation for (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?
The canonical SMILES for (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is CN(C)c1cc(CNC(=O)Oc2ccc(Cl)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.
What is the InChIKey of (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?
The InChIKey is DIBXHJZUBCWUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O9/c1-33(2)18-9-13(11-32-28(40)42-16-5-3-15(30)4-6-16)23(35)21-17(18)8-12-7-14-10-19(34)22(27(31)39)26(38)29(14,41)25(37)20(12)24(21)36/h3-6,9,12,14,35-36,38,41H,7-8,10-11H2,1-2H3,(H2,31,39)(H,32,40).
What are the key properties of (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate?
(4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate has a molecular weight of 598.01 g/mol, XLogP of 2.43, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 54722401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).