(4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H35ClN4O7 — CID 59654026

IUPAC(4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNCc2ccc(Cl)cc2)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/C31H35ClN4O7/c1-35(2)20-11-16(13-34-12-14-5-7-17(32)8-6-14)25(37)22-18(20)9-15-10-19-24(36(3)4)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(22)38/h5-8,11,15,19,24,34,37-38,41,43H,9-10,12-13H2,1-4H3,(H2,33,42)/t15-,19-,24+,31-/m0/s1
InChIKeyCEEKZJRXXZEHSO-PCADJYOFSA-N
MW611.10 g/mol
LogP1.97
Rot. Bonds7

About (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59654026) has the molecular formula C31H35ClN4O7 and a molecular weight of 611.10 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59654026
Molecular FormulaC31H35ClN4O7
Molecular Weight611.10 g/mol
Exact Mass610.22
IUPAC Name(4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CNCc2ccc(Cl)cc2)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/C31H35ClN4O7/c1-35(2)20-11-16(13-34-12-14-5-7-17(32)8-6-14)25(37)22-18(20)9-15-10-19-24(36(3)4)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(22)38/h5-8,11,15,19,24,34,37-38,41,43H,9-10,12-13H2,1-4H3,(H2,33,42)/t15-,19-,24+,31-/m0/s1
InChIKeyCEEKZJRXXZEHSO-PCADJYOFSA-N
XLogP1.97
TPSA176.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 51.97
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 (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59654026) is (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNCc2ccc(Cl)cc2)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 (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CEEKZJRXXZEHSO-PCADJYOFSA-N. The full InChI is InChI=1S/C31H35ClN4O7/c1-35(2)20-11-16(13-34-12-14-5-7-17(32)8-6-14)25(37)22-18(20)9-15-10-19-24(36(3)4)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(22)38/h5-8,11,15,19,24,34,37-38,41,43H,9-10,12-13H2,1-4H3,(H2,33,42)/t15-,19-,24+,31-/m0/s1.
What are the key properties of (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 611.10 g/mol, XLogP of 1.97, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59654026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).