4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C30H33N5O7 — CID 77492988

IUPAC4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccccc2)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H33N5O7/c1-34(2)18-12-17(33-30(42)32-14-8-6-5-7-9-14)24(36)20-15(18)10-13-11-16-21(26(38)19(13)25(20)37)27(39)22(29(31)41)28(40)23(16)35(3)4/h5-9,12-13,16,21,23,36-37,40H,10-11H2,1-4H3,(H2,31,41)(H2,32,33,42)
InChIKeyYVSBFGLAWNIFQY-UHFFFAOYSA-N
MW575.62 g/mol
LogP2.56
Rot. Bonds5

About 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 77492988) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID77492988
Molecular FormulaC30H33N5O7
Molecular Weight575.62 g/mol
Exact Mass575.24
IUPAC Name4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccccc2)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H33N5O7/c1-34(2)18-12-17(33-30(42)32-14-8-6-5-7-9-14)24(36)20-15(18)10-13-11-16-21(26(38)19(13)25(20)37)27(39)22(29(31)41)28(40)23(16)35(3)4/h5-9,12-13,16,21,23,36-37,40H,10-11H2,1-4H3,(H2,31,41)(H2,32,33,42)
InChIKeyYVSBFGLAWNIFQY-UHFFFAOYSA-N
XLogP2.56
TPSA185.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 77492988) is 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccccc2)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)C3N(C)C)C(=O)C1=C2O.
What is the InChIKey of 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is YVSBFGLAWNIFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7/c1-34(2)18-12-17(33-30(42)32-14-8-6-5-7-9-14)24(36)20-15(18)10-13-11-16-21(26(38)19(13)25(20)37)27(39)22(29(31)41)28(40)23(16)35(3)4/h5-9,12-13,16,21,23,36-37,40H,10-11H2,1-4H3,(H2,31,41)(H2,32,33,42).
What are the key properties of 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 575.62 g/mol, XLogP of 2.56, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 77492988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).