1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H35N3O8 — CID 54722354

IUPAC1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(-c3cccc(CN4CCN(C)CC4)c3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21
InChIInChI=1S/C32H35N3O8/c1-15-18-6-7-19(17-5-3-4-16(12-17)14-35-10-8-34(2)9-11-35)26(37)23(18)28(39)25-22(15)27(38)20-13-21(36)24(31(33)42)29(40)32(20,43)30(25)41/h3-7,12,15,20,22,27,37-40,43H,8-11,13-14H2,1-2H3,(H2,33,42)
InChIKeyOGCXVBVUFNDWMZ-UHFFFAOYSA-N
MW589.65 g/mol
LogP1.37
Rot. Bonds4

About 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722354) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54722354
Molecular FormulaC32H35N3O8
Molecular Weight589.65 g/mol
Exact Mass589.24
IUPAC Name1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(-c3cccc(CN4CCN(C)CC4)c3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21
InChIInChI=1S/C32H35N3O8/c1-15-18-6-7-19(17-5-3-4-16(12-17)14-35-10-8-34(2)9-11-35)26(37)23(18)28(39)25-22(15)27(38)20-13-21(36)24(31(33)42)29(40)32(20,43)30(25)41/h3-7,12,15,20,22,27,37-40,43H,8-11,13-14H2,1-2H3,(H2,33,42)
InChIKeyOGCXVBVUFNDWMZ-UHFFFAOYSA-N
XLogP1.37
TPSA184.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722354) is 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(-c3cccc(CN4CCN(C)CC4)c3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21.
What is the InChIKey of 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OGCXVBVUFNDWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-15-18-6-7-19(17-5-3-4-16(12-17)14-35-10-8-34(2)9-11-35)26(37)23(18)28(39)25-22(15)27(38)20-13-21(36)24(31(33)42)29(40)32(20,43)30(25)41/h3-7,12,15,20,22,27,37-40,43H,8-11,13-14H2,1-2H3,(H2,33,42).
What are the key properties of 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 1.37, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).