10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H26N2O7 — CID 123929339

IUPAC10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN1CCCC1c1cc(O)c2c(c1)CC1CC3CC(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
InChIInChI=1S/C24H26N2O7/c1-26-4-2-3-14(26)10-5-11-6-12-7-13-9-16(28)19(23(25)32)22(31)24(13,33)21(30)18(12)20(29)17(11)15(27)8-10/h5,8,12-14,18-19,27,33H,2-4,6-7,9H2,1H3,(H2,25,32)
InChIKeyNBWCVRFXRAEFRQ-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.09
Rot. Bonds2

About 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123929339) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123929339
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN1CCCC1c1cc(O)c2c(c1)CC1CC3CC(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
InChIInChI=1S/C24H26N2O7/c1-26-4-2-3-14(26)10-5-11-6-12-7-13-9-16(28)19(23(25)32)22(31)24(13,33)21(30)18(12)20(29)17(11)15(27)8-10/h5,8,12-14,18-19,27,33H,2-4,6-7,9H2,1H3,(H2,25,32)
InChIKeyNBWCVRFXRAEFRQ-UHFFFAOYSA-N
XLogP0.09
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91600382
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10173177
10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide
CID 123405233
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-9-[(cyclopentylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90691390
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
(4aS,5aR,12aS)-9-tert-butyl-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91550677
(4aS,5aR,12aS)-7-ethyl-10,12a-dihydroxy-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91478872
(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123683794
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086

Frequently Asked Questions

What is the IUPAC name of 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123929339) is 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN1CCCC1c1cc(O)c2c(c1)CC1CC3CC(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.
What is the InChIKey of 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is NBWCVRFXRAEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-26-4-2-3-14(26)10-5-11-6-12-7-13-9-16(28)19(23(25)32)22(31)24(13,33)21(30)18(12)20(29)17(11)15(27)8-10/h5,8,12-14,18-19,27,33H,2-4,6-7,9H2,1H3,(H2,25,32).
What are the key properties of 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123929339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).