4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H40N4O8 — CID 72653992

IUPAC4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1CCCC1C(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
InChIInChI=1S/C31H40N4O8/c1-13-7-6-8-16(13)30(42)33-12-15-11-19(34(2)3)17-9-14-10-18-23(35(4)5)26(38)22(29(32)41)28(40)31(18,43)27(39)20(14)25(37)21(17)24(15)36/h11,13-14,16,18,23,36-37,40,43H,6-10,12H2,1-5H3,(H2,32,41)(H,33,42)
InChIKeyNVLDPMNZPWXZOH-UHFFFAOYSA-N
MW596.68 g/mol
LogP1.08
Rot. Bonds6

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 72653992) has the molecular formula C31H40N4O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID72653992
Molecular FormulaC31H40N4O8
Molecular Weight596.68 g/mol
Exact Mass596.28
IUPAC Name4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1CCCC1C(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
InChIInChI=1S/C31H40N4O8/c1-13-7-6-8-16(13)30(42)33-12-15-11-19(34(2)3)17-9-14-10-18-23(35(4)5)26(38)22(29(32)41)28(40)31(18,43)27(39)20(14)25(37)21(17)24(15)36/h11,13-14,16,18,23,36-37,40,43H,6-10,12H2,1-5H3,(H2,32,41)(H,33,42)
InChIKeyNVLDPMNZPWXZOH-UHFFFAOYSA-N
XLogP1.08
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 51.08
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'}

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Related Compounds

(4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703443
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropanoylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653901
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475655
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(ethylaminomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653996
(4S,4aS,5aR,12aR)-9-[(cyclopropylmethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653925
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4aS,5aR,12aR)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59725509
(4S,4aS,5aR,12aR)-9-[(5-bicyclo[2.1.1]hexanylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71496707
(4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54694316
2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 54678712
2-methylprop-2-enyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 54713442
(4S,4aS,5aR,12aR)-9-(3-amino-3-oxopropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147803723

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 72653992) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1CCCC1C(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2.
What is the InChIKey of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NVLDPMNZPWXZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O8/c1-13-7-6-8-16(13)30(42)33-12-15-11-19(34(2)3)17-9-14-10-18-23(35(4)5)26(38)22(29(32)41)28(40)31(18,43)27(39)20(14)25(37)21(17)24(15)36/h11,13-14,16,18,23,36-37,40,43H,6-10,12H2,1-5H3,(H2,32,41)(H,33,42).
What are the key properties of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 1.08, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methylcyclopentanecarbonyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 72653992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).