7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide

C26H33N3O6 — CID 123533577

IUPAC7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)CC2CC3CC4C(N)C=C(CNC5C6CCC5C6)C(O)C4C(=O)C3C(=O)C2C1=O
InChIInChI=1S/C26H33N3O6/c27-15-6-13(8-29-21-9-1-2-10(21)3-9)22(31)19-14(15)5-11-4-12-7-16(30)20(26(28)35)25(34)18(12)23(32)17(11)24(19)33/h6,9-12,14-15,17-22,29,31H,1-5,7-8,27H2,(H2,28,35)
InChIKeyKVMKVRCKQIMPOP-UHFFFAOYSA-N
MW483.57 g/mol
LogP-0.71
Rot. Bonds4

About 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide

7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide (PubChem CID 123533577) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide
PubChem CID123533577
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)CC2CC3CC4C(N)C=C(CNC5C6CCC5C6)C(O)C4C(=O)C3C(=O)C2C1=O
InChIInChI=1S/C26H33N3O6/c27-15-6-13(8-29-21-9-1-2-10(21)3-9)22(31)19-14(15)5-11-4-12-7-16(30)20(26(28)35)25(34)18(12)23(32)17(11)24(19)33/h6,9-12,14-15,17-22,29,31H,1-5,7-8,27H2,(H2,28,35)
InChIKeyKVMKVRCKQIMPOP-UHFFFAOYSA-N
XLogP-0.71
TPSA169.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

7-[(2,2-dimethylpropylamino)methyl]-10-hydroxy-9-(methylsulfanylmethyl)-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 91528605
10-hydroxy-1,3,11,12-tetraoxo-9-piperidin-1-yl-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 123479264
9-(3-acetamidophenyl)-7-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 123974067
tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione
CID 12636160
1,3-dihydroxy-10,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,10a,11a,12a-dodecahydro-1H-tetracene-2-carboxamide
CID 123138609
3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 82868704
(4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123580181
(4aS,5aR,12aS)-7-(cyclopropylmethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91527652
tricyclo[5.2.1.02,6]decan-4-one
CID 549023
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
CID 102175819
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzamide
CID 2931769
(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide
CID 123907416

Frequently Asked Questions

What is the IUPAC name of 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide (CID 123533577) is 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide is NC(=O)C1C(=O)CC2CC3CC4C(N)C=C(CNC5C6CCC5C6)C(O)C4C(=O)C3C(=O)C2C1=O.
What is the InChIKey of 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide?
The InChIKey is KVMKVRCKQIMPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c27-15-6-13(8-29-21-9-1-2-10(21)3-9)22(31)19-14(15)5-11-4-12-7-16(30)20(26(28)35)25(34)18(12)23(32)17(11)24(19)33/h6,9-12,14-15,17-22,29,31H,1-5,7-8,27H2,(H2,28,35).
What are the key properties of 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide?
7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide has a molecular weight of 483.57 g/mol, XLogP of -0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-10-hydroxy-1,3,11,12-tetraoxo-4a,5,5a,6,6a,7,10,10a,11a,12a-decahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 123533577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).